Month: October 2022

On June 26, 2014, Kobayashi, Kaori; Suzuki, Tamotsu; Okuzumi, Tatsuya published a patent.Synthetic Route of 386704-04-7 The title of the patent was Preparation of N-arylsulfonyl amino acid amide derivatives as transient receptor potential ankyrin 1 (TRPA1) antagonists and medicine containing them. And the patent contained the following:

The title compounds represented by formula [I; Ar = each (un)substituted C6-10 aryl or C1-9 heteroaryl; Y = C(Ry1)(Ry2) or a single bond; Z = C(Rz1)(Rz2), O, S, or a single bond; n, m = 0 or 1 and n+m≤1; ring A = (un)substituted phenylene or 5- or 6-membered divalent heteroaromatic ring; ring B = (un)substituted C6-10 aryl or C1-9 heteroaryl; R1 = H, C1-6 alkyl, C2-6 alkenyl, C2-6 alkynyl, halo-C1-6 alkyl, C3-6 cycloalkyl, or C3-6 cycloalkyl-C1-6 alkyl; R2, R3 = H, C1-6 alkyl, C2-6 alkenyl, or C2-6 alkynyl; R4-R8, Ry1, Ry2, Rz1, Rz2 = H, C1-6 alkyl, C2-6 alkenyl, C2-6 alkynyl, halo-C1-6 alkyl, C1-6 alkoxy, HO, halo-C1-6 alkoxy, NH2, C1-6 alkyl, mono- or disubstituted amino, or halo; each adjacent R4-R8, Ry1, Ry2, Rz1, or Rz2 together forms a double bond and/or ring; or R5 and R6, R7 and R8, Ry1 and Ry2, or Rz1 and Rz2 on the same carbon atom together form a ring; Rx1, Rx2, Rx2, Rx3, Rx4 = H, C1-6 alkyl, C2-6 alkenyl, C2-6 alkynyl, hydroxy-C1-6 alkyl, amino-C1-6 alkyl, or mono- or di(C1-6 alkyl)amino-C1-6 alkyl; or Rx1 and Rx2 or Rx3 and Rx4 on the same carbon together form a ring] or pharmaceutically acceptable salts thereof are prepared These compounds have transient receptor potential ankyrin 1 (TRPA1) antagonistic activity and are useful for the prevention or treatment of diseases associated with a TRPA1 antagonist and TRPA1, in particular pain-related diseases, inflammatory diseases, digestive tract diseases, pulmonary diseases, bladder diseases, skin diseases, or nerve diseases, more specifically chronic pain, acute pain, asthma, chronic obstructive pulmonary disease, functional gastrointestinal disorders, reflux esophagitis, inflammatory bowel disease, or pruritus. Thus, L-proline was condensed with 5-chlorothiophene-2-sulfonyl chloride in the presence of NaOH in aqueous THF solution at room temperature overnight to give 97% (2S)-1-(5-chlorothiophene-2-sulfonyl)pyrrolidine-2-carboxylic acid which was condensed with 4-(aminomethyl)phenol using 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride and 1-hydroxy-7-azabenzotriazole (HOAt) in the presence of Et3N in CH2Cl2 at room temperature for a few hours to give 72% (2S)-1-(5-chlorothiophene-2-sulfonyl)-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide (II; R = H). II (R = H) was condensed with phenylboronic acid in the presence of supper acetate, Et3N, and mol. sieve 4Å in CH2Cl2 at room temperature for a few hours to give II (R = Ph). II (R = Ph) and (2S)-1-(3-thienylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide (III) inhibited the allyl isothiocyanate-stimulated increase in cellular calcium concentration in human fetus kidney cell-derived 293T cells expressing human TRPA1 with IC50 of 0.22 and 0.0085 μM, resp. The experimental process involved the reaction of (6-(Trifluoromethyl)pyridin-3-yl)methanol(cas: 386704-04-7).Synthetic Route of 386704-04-7

The Article related to arylsulfonylproline amide preparation transient receptor potential ankyrin 1 antagonist, arylsulfonyl amino acid amide preparation trpa1 antagonist, pain inflammatory disease prevention treatment, digestive tract disease prevention treatment, pulmonary disease prevention treatment, bladder disease skin disease prevention treatment and other aspects.Synthetic Route of 386704-04-7

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On October 1, 2013, Pizzo, Fabiola; Lombardo, Anna; Manganaro, Alberto; Benfenati, Emilio published an article.Application of 4719-04-4 The title of the article was In silico models for predicting ready biodegradability under REACH: A comparative study. And the article contained the following:

REACH legislation (registration evaluation authorization and restriction of chems.) is an European law to raise the human protection level and environmental health. Under REACH, all manufactured or imported chems. of >1 ton/yr must be evaluated for their ready biodegradability. Ready biodegradability is also used as a screening test for persistent, bioaccumulative, and toxic substances. REACH encourages the use of non-testing methods, e.g.,quant. structure-activity relationship (QSAR) models, to save money and time and reduce the number of animals used for scientific purposes. Some QSAR models are available to predict ready biodegradability. A 722 compound dataset was used to test 4 models: VEGA, TOPKAT, BIOWIN 5 and 6, and START; their performance was compared based on the parameters: accuracy, sensitivity, specificity, and Matthew correlation coefficient Performance was analyzed from different viewpoints. A first calculation was done on the entire dataset; VEGA and TOPKAT had the best accuracy (88% and 87%, resp.). Then compounds inside and outside the training set were considered; BIOWIN 6 and 5 had the best results for accuracy (81%) outside the training set. Another anal. examined the applicability domain (AD); VEGA had the highest value for compounds inside the AD for all parameters considered. Compounds outside the training set and in the model AD were considered to assess predictive ability; VEGA had the best accuracy results (99%) for this group of chems. Generally, the START model had poor results. Since BIOWIN, TOPKAT, and VEGA models performed well, they may be used to predict ready biodegradability. The experimental process involved the reaction of 2,2′,2”-(1,3,5-Triazinane-1,3,5-triyl)triethanol(cas: 4719-04-4).Application of 4719-04-4

The Article related to in silico modeling chem ready biodegradability prediction, registration evaluation authorization restriction of chem legislation europe, safety testing manufactured imported chem europe, human environmental safety manufactured imported chem europe, biowin start topkat vega chem ready biodegradability model, in silico methods, miti test, qsar and other aspects.Application of 4719-04-4

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On September 12, 2003, Bloom, Laura Anne; Boritzki, Theordore James; Kung, Pei-Pei; Ogden, Richard Charles; Skalitzky, Donald James; Zehnder, Luke Raymond; Kuhn, Leslie Ann; Meng, Jerry Jialun published a patent.Computed Properties of 72364-46-6 The title of the patent was Combination therapies for treating methylthioadenosine phosphorylase deficient cells. And the patent contained the following:

The invention is directed to combination therapies for treating cell proliferative disorders associated with methylthioadenosine phosphorylase (MTAP) deficient cells in a mammal. The combination therapies selectively kill MTAP-deficient cells by administering an inhibitor of de novo inosinate synthesis and an anti-toxicity agent. The inhibitors of de novo inosinate synthesis are inhibitors of glycinamide ribonucleotide formyltransferase (GARFT) and/or aminoinidazolecarboximide ribonucleotide formyltransferase (AICARFT). The anti-toxicity agent is an MTAP substrate [e.g., methylthioadenosine (MTA)], a precursor of MTA, an analog of an MTA precursor or a prodrug of an MTAP substrate. Glutamic acid derivative I is claimed as an example of a GARFT inhibitor and compounds II (R1, R2 = H or phosphate or sodium salts, carbamoyl, acyl, carboxy group or esters) are claimed as examples of anti-toxicity agents. Syntheses of these compounds is described and their use in combination therapy studied, e.g., data are given for the growth inhibitory effect of I in vitro on MTAP-competent and MTAP-deficient cells with and without methylthioadenosine as anti-toxicity agent. The experimental process involved the reaction of (2-Fluorophenyl)methanethiol(cas: 72364-46-6).Computed Properties of 72364-46-6

The Article related to combination therapy treatment methylthioadenosine phosphorylase deficient cell, pyridopyrimidinylethylthienoylglutamic acid derivative preparation cytotoxicity crystal structure, glutamic acid pyridopyrimidinylethylthienoyl preparation cytotoxicity crystal structure, antitumor pyridopyrimidinylethylthienoylglutamic acid derivative preparation and other aspects.Computed Properties of 72364-46-6

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On July 20, 2009, Ako, Ayuk M.; Mereacre, Valeriu; Clerac, Rodolphe; Hewitt, Ian J.; Lan, Yanhua; Buth, Gernot; Anson, Christopher E.; Powell, Annie K. published an article.Product Details of 2160-93-2 The title of the article was Tridecanuclear [MnIII5LnIII8] Complexes Derived from N-tButyl-diethanolamine: Synthesis, Structures, and Magnetic Properties. And the article contained the following:

The synthesis, structures and magnetic properties of a family of heterometallic [MnIII5LnIII8(μ3-OH)12(L2)4(piv)12(NO3)4(OAc)4]- (Ln = Pr, 2; Nd, 3; Sm, 4; Gd, 5; Tb, 6) aggregates are reported. The complexes were obtained from the direct reaction of N-tbutyldiethanolamine (H2L2) with Mn(OAc)2·4H2O and Ln(NO3)3·6H2O in the presence of pivalic acid (pivH) in MeCN under ambient conditions. Compounds 2-6 are isomorphous and crystallize in the monoclinic space group P21/n with four mols. in the unit cell. The complexes have a centrosym. tridecanuclear anionic core consisting of two distorted inner heterometallic [MnIIILnIII3(μ3-OH)4]8+ cubane subunits sharing a common Mn vertex flanked by four edge-sharing heterometallic [MnIIILnIII2(μ3-OH)4]5+ defect cubane units. Complexes 2-6 are the first high-nuclearity 3d-4f aggregates reported to date using tBu-deaH2 as ligand. These compounds show no evidence of slow relaxation behavior >1.8 K, which appears to be the consequence of the very weak or nonexistent magnetic interactions between the MnIII and LnIII ions resulting from the particular angles at the bridging oxygens. The experimental process involved the reaction of 2,2′-(tert-Butylazanediyl)diethanol(cas: 2160-93-2).Product Details of 2160-93-2

The Article related to manganese lanthanide tridecanuclear diethanolamine carboxylate cluster preparation, crystal structure manganese lanthanide tridecanuclear diethanolamine carboxylate cluster, magnetic property manganese lanthanide tridecanuclear diethanolamine carboxylate cluster, high nuclearity manganese lanthanide cluster preparation structure magnetic exchange and other aspects.Product Details of 2160-93-2

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On May 20, 2021, Bestvater, Brian P.; Du, Zhimin; Farand, Julie; Notte, Gregory; Tang, Doris T.; Venkataramani, Chandrasekar; Wang, Peiyuan; Yang, Kin S.; Zagorska, Anna; Phillips, Barton W. published a patent.COA of Formula: C7H8FNO The title of the patent was Preparation of triazole carbamate pyridyl sulfonamides as LPA receptor antagonists and uses thereof. And the patent contained the following:

The present disclosure relates generally to compounds I [R1 = (un)substituted alkyl, cycloalkyl, 6-10 membered aryl, etc.; R2 = H, (un)substituted alkyl, cycloalkyl; R3 = H, halo, (un)substituted alkyl, etc.; R4 = D, halo, (un)substituted alkyl, etc.; n = 0-2; R5 = (un)substituted alkyl, cycloalkyl, 3-6 membered heterocyclyl having 1-2 heteroatoms independently selected from N, O, and S; X = NH or O; Y = H or (un)substituted alkyl; Z = (un)substituted alkyl, alkoxy, cycloalkyl, etc.; or Y and Z together with the carbon to which they are attached form (un)substituted cycloalkyl, aryl, 3-12 membered heterocyclyl having 1-4 heteroatoms independently selected from N, O, and S, or 5-12 membered heteroaryl having 1-4 heteroatoms independently selected from N, O, and S] or pharmaceutically acceptable salts thereof, that bind to Lysophosphatidic Acid Receptor 1 (LPAR1) and act as antagonists of LPAR1. E.g., a multi-step synthesis of (R)-II, starting from 2H-1,2,3-triazole, was described. Exemplified compounds I were tested for their in vitro LPAR1 activity (data given). The disclosure further relates to the use of the compounds I for the treatment of diseases and/or conditions through binding of LPAR1, including fibrosis and liver diseases such as non-alc. steatohepatitis (NASH). Pharmaceutical compositions comprising compound I, alone or in combination with other therapeutic agents, were disclosed. The experimental process involved the reaction of 1-(3-Fluoropyridin-4-yl)ethanol(cas: 87674-15-5).COA of Formula: C7H8FNO

The Article related to triazole carbamate pyridyl sulfonamide preparation lpa lpar1 receptor antagonist, lysophosphatidic acid receptor lpar1 antagonist triazole carbamate pyridyl sulfonamide, fibrosis liver disease treatment triazole carbamate pyridyl sulfonamide preparation, nonalcoholic steatohepatitis nash treatment triazole carbamate pyridyl sulfonamide preparation and other aspects.COA of Formula: C7H8FNO

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On February 7, 2022, Bouchey, Caitlin J.; Tolman, William B. published an article.Synthetic Route of 96-76-4 The title of the article was Involvement of a Formally Copper(III) Nitrite Complex in Proton-Coupled Electron Transfer and Nitration of Phenols. And the article contained the following:

A unique high-valent copper-nitrite species, LCuNO2, was accessed via the reversible one-electron oxidation of [M][LCuNO2] (M = NBu4+ or PPN+). The complex LCuNO2 reacts with 2,4,6-trit-butylphenol (TTBP) via a typical proton-coupled electron transfer (PCET) to yield LCuTHF and the 2,4,6-trit-butylphenoxyl radical. The reaction between LCuNO2 and 2,4-di-t-butylphenol (DTBP) was more complicated. It yielded two products: the coupled bisphenol product expected from a hydrogen atom abstraction and 2,4-di-t-butyl-6-nitrophenol, the product of an unusual anaerobic nitration. Various mechanisms for this latter transformation were considered. The experimental process involved the reaction of 2,4-Di-tert-butylphenol(cas: 96-76-4).Synthetic Route of 96-76-4

The Article related to preparation copper pyridinylamide nitrite complex, crystal structure copper pyridinylamide nitrite complex, epr spectra copper pyridinylamide nitrite complex, raman spectra copper pyridinylamide nitrite complex, cyclic voltammetry copper pyridinylamide nitrite complex, proton coupled electron transfer reaction copper pyridinylamide nitrite complex and other aspects.Synthetic Route of 96-76-4

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On July 19, 2013, Foschi, Francesca; Tagliabue, Aaron; Mihali, Voichita; Pilati, Tullio; Pecnikaj, Ilir; Penso, Michele published an article.Formula: C8H9NO3 The title of the article was Memory of Chirality Approach to the Enantiodivergent Synthesis of Chiral Benzo[d]sultams. And the article contained the following:

Nonracemic polyfluorobenzo[d]sultams (polyfluorodioxobenzoisothiazolecarboxylates) such as I (R = MeO2C, Ph; R1 = Ph, MeO2C; R2 = H, EtCH2, H2C:CHCH2) were prepared using either stereoselective cyclization of nonracemic (polyfluoroarylsulfonyl)phenylglycines such as II or by phase-transfer alkylation of polyfluorobenzosultams I (R = MeO2C, Ph; R1 = Ph, t-BuO2C; R2 = H) followed by preferential crystallization of one enantiomer of the product. Starting from (polyfluoroarylsulfonyl)phenylglycines, both enantiomers of the corresponding polyfluorobenzo[d]sultams were prepared in most cases; when DBU and N,N,N’,N’-tetramethyl-N”-tert-butylguanidine (BTMG) were used as bases in 1,2-dimethoxyethane, sultams were obtained mainly with retention of the phenylglycine stereochem. (6-94% ee), while when BTMG alone in DME was used, the sultams were obtained mainly with inversion of the phenylglycine stereochem. (8-96% ee). The structures of I (R = MeO2C; R1 = Ph; R2 = EtCH2, H2C:CHCH2) and of I (R = Ph; R1 = t-BuO2C; R2 = Me) were determined by X-ray crystallog. The experimental process involved the reaction of H-Phg(4-OH)-OH(cas: 32462-30-9).Formula: C8H9NO3

The Article related to fluorobenzosultam enantioselective preparation, fluorodioxobenzoisothiazolecarboxylate enantioselective preparation, base dependent stereoselective cyclization fluoroarylsulfonyl arylglycine, selective crystallization phase transfer alkylation product fluorobenzosultam, allyl propyl methyl fluorodioxobenzoisothiazolecarboxylate mol crystal structure and other aspects.Formula: C8H9NO3

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On December 19, 2014, Khoury, George A.; Smadbeck, James; Tamamis, Phanourios; Vandris, Andrew C.; Kieslich, Chris A.; Floudas, Christodoulos A. published an article.Synthetic Route of 32462-30-9 The title of the article was Forcefield_NCAA: Ab Initio Charge Parameters to Aid in the Discovery and Design of Therapeutic Proteins and Peptides with Unnatural Amino Acids and Their Application to Complement Inhibitors of the Compstatin Family. And the article contained the following:

We describe the development and testing of ab initio derived, AMBER ff03 compatible charge parameters for a large library of 147 noncanonical amino acids including β- and N-methylated amino acids for use in applications such as protein structure prediction and de novo protein design. The charge parameter derivation was performed using the RESP fitting approach. Studies were performed assessing the suitability of the derived charge parameters in discriminating the activity/inactivity between 63 analogs of the complement inhibitor Compstatin on the basis of previously published exptl. IC50 data and a screening procedure involving short simulations and binding free energy calculations We found that both the approx. binding affinity (K*) and the binding free energy calculated through MM-GBSA are capable of discriminating between active and inactive Compstatin analogs, with MM-GBSA performing significantly better. Key interactions between the most potent Compstatin analog that contains a noncanonical amino acid are presented and compared to the most potent analog containing only natural amino acids and native Compstatin. We make the derived parameters and an associated web interface that is capable of performing modifications on proteins using Forcefield_NCAA and outputting AMBER-ready topol. and parameter files freely available for academic use at http://selene.princeton.edu/FFNCAA. The forcefield allows one to incorporate these customized amino acids into design applications with control over size, van der Waals, and electrostatic interactions. The experimental process involved the reaction of H-Phg(4-OH)-OH(cas: 32462-30-9).Synthetic Route of 32462-30-9

The Article related to compstatin analog noncanonical amino acid complement inhibitor drug design, mol dynamics simulation unnatural amino acid therapeutic protein peptide, amber topol noncanonical amino acid pharmacophore compstatin analog design, amber partial charges, compstatin, complement, inhibitors, molecular dynamics, noncanonical amino acids, unnatural amino acids and other aspects.Synthetic Route of 32462-30-9

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On June 5, 2003, Devita, Robert J.; Chang, Lehua; Chaung, Danny; Hoang, Myle; Jiang, Jinlong; Lin, Peter; Sailer, Andreas W.; Young, Jonathan R. published a patent.Product Details of 386704-04-7 The title of the patent was Preparation of 2-aminoquinolines as melanin concentrating hormone receptor (MCH-1R) antagonists.. And the patent contained the following:

Title compounds [I; R1, R2 = H, (substituted) alkyl, alkenyl, alkynyl, cycloalkylalkyl, aralkyl, etc.; R1R2N = 4-11 membered (bridged) (substituted) heterocyclyl; R3, R4 = H, halo, (substituted) alkyl, alkenyl, alkynyl, perfluoroalkyl, cycloalkyl, cycloalkylalkyl, aryl, aralkyl, heteroaralkyl, OR7, N(R7)2, cyano, etc.; R3R4 = atoms to form 5-7 membered (substituted) ring; R5 = H, halo, alkyl, perfluoroalkyl, OR7, N(R7)2; R6 = (CH2)nR7, (CH2)nCN, (CH2)nCO2R7, (CH2)nOR7, (CH2)nN(R7)2, etc.; R7 = H, alkyl, aryl, heteroaryl, cycloalkyl, aralkyl, aralkenyl, cycloalkylalkenyl, etc.; n = 0-5], were prepared for the treatment or prevention of obesity, eating disorders, osteoarthritis, cancer, AIDS wasting, cachexia, frailty, mental disorders, stress, cognitive disorders, sexual function, reproductive function, kidney function, locomotor disorders, attention deficit disorder (ADD), substance abuse disorders and dyskinesias, Huntington’s disease, epilepsy, memory function, and spinal muscular atrophy. Thus, 2-piperidin-1-ylquinolin-6-amine and (2E)-3-(4-chlorophenyl)prop-2-enoyl chloride were stirred 3 h in HOAc to give (2E)-3-(4-chlorophenyl)-N-(2-piperidin-1-ylquinolin-6-yl)prop-2-enamide hydrochloride. I bound to MCH-1R receptors with IC50 = 0.1-10000 nM. The experimental process involved the reaction of (6-(Trifluoromethyl)pyridin-3-yl)methanol(cas: 386704-04-7).Product Details of 386704-04-7

The Article related to aminoquinoline preparation melanin concentrating hormone receptor mch1r antagonist, obesity eating disorder osteoarthritis cancer wasting treatment aminoquinoline preparation, cachexia frailty mental disorder stress treatment aminoquinoline preparation, cognitive disorder sexual dysfunction reproductive dysfunction treatment aminoquinoline preparation and other aspects.Product Details of 386704-04-7

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Sib, Anna; Gulder, Tobias A. M. published an article in 2018, the title of the article was Chemo-enzymatic Total Synthesis of Oxosorbicillinol, Sorrentanone, Rezishanones B and C, Sorbicatechol A, Bisvertinolone, and (+)-Epoxysorbicillinol.Product Details of 55743-13-0 And the article contains the following content:

The sorbicillinoids are a large family of fungal natural products, many of which possess highly challenging mol. architectures. Depending on their individual structures they exhibit strong biol. activities ranging from radical scavenging and anti-infective properties to cytotoxicity. Despite the resulting strong biomedical potential of these natural products and the interest of synthetic chemists owing to their fascinating structures, many sorbicillinoids are currently not synthetically accessible, thus hampering in-depth biol. characterization and structural diversification. By using recombinant oxidoreductase SorbC and readily accessible sorbicillin-type synthetic precursors, we have developed enantioselective, one-pot chemo-enzymic routes to a broad range of sorbicillinoids, thereby establishing total syntheses of oxosorbicillinol, sorrentanone, rezishanones B and C, sorbicatechol A, bisvertinolone, and (+)-epoxysorbicillinol. The experimental process involved the reaction of 2,4,6-Trihydroxy-3-methylbenzaldehyde(cas: 55743-13-0).Product Details of 55743-13-0

The Article related to sorbicillinoid chemoenzymic preparation, oxosorbicillinol chemoenzymic synthesis, sorrentanone chemoenzymic synthesis, rezishanone chemoenzymic synthesis, sorbicatechol a chemoenzymic synthesis, bisvertinolone chemoenzymic synthesis, epoxysorbicillinol chemoenzymic synthesis, biocatalysis, enzyme catalysis, natural products, sorbicillinoids, total synthesis and other aspects.Product Details of 55743-13-0

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