Month: November 2022

On February 24, 2022, Murray, Martin Wayne; Irwin, Mark Robert; Whiting, Andrew; Morelli, Melinda published a patent.Product Details of 62640-03-3 The title of the patent was Vinyl disulfone compound, polymer obtainable by copolymerizing such compound, aqueous polymer dispersion and coating composition comprising such polymer. And the patent contained the following:

The invention relates to a vinyl disulfone compound of general formula CH3-SO2-C(=CH2)-SO2-N(R)-X-Y, wherein R is an alkyl radical comprising in the range of from 1 to 10 carbon atoms; X is an organic moiety comprising in the range of from 1 to 16 carbon atoms; and Y is a vinyl-functional polymerizable group selected from the group consisting of an acryloyl group, a methacryloyl group, a vinyl ester group, a vinyl ether group, a styrene group, an acrylamide group, and a methacrylamide group. The invention further relates to a polymer obtainable by copolymerizing a monomer mixture comprising such vinyl disulfone compound and further ethylenically unsaturated monomers, to an aqueous polymer dispersion or coating composition comprising polymer particles comprising such polymer, and to a coated substrate. The experimental process involved the reaction of 2-(Methylamino)ethan-1-ol hydrochloride(cas: 62640-03-3).Product Details of 62640-03-3

The Article related to vinyl disulfone acrylate styrene core shell copolymer dispersion coating, Coatings, Inks, and Related Products: Other Coating Materials and other aspects.Product Details of 62640-03-3

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On January 31, 2022, Kireeva, D. R.; Sadretdinov, S. S.; Musina, A. I.; Ishmetova, D. V.; Vakhitov, V. A.; Murinov, Yu. I.; Dokichev, V. A. published an article.Related Products of 4719-04-4 The title of the article was Synthesis and Cytotoxic Activity of 1,3,5-Triazinane Derivatives Based on Primary Amines and Amino Acids Esters. And the article contained the following:

A series of 1,3,5-triazinane derivatives I (R = n-Pr, Bn, 1-methoxy-4-methyl-1-oxopentan-2-yl, etc.) was synthesized and their cytotoxic activity was studied in vitro on normal cell line (HEK293) and tumor cell lines (SH-SY5Y, MCF-7, A549). It was shown that the studied compounds have moderate cytotoxic activity against normal and tumor cell lines. The experimental process involved the reaction of 2,2′,2”-(1,3,5-Triazinane-1,3,5-triyl)triethanol(cas: 4719-04-4).Related Products of 4719-04-4

The Article related to triazinane primary amine amino acid ester preparation antitumor cytotoxicity, Heterocyclic Compounds (More Than One Hetero Atom): Triazines and other aspects.Related Products of 4719-04-4

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Alcohol – Wikipedia,
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On December 31, 2021, Yamauchi, Takafumi; Ochi, Daisuke; Matsukawa, Naomi; Saigusa, Daisuke; Ishikuro, Mami; Obara, Taku; Tsunemoto, Yoshiki; Kumatani, Satsuki; Yamashita, Riu; Tanabe, Osamu; Minegishi, Naoko; Koshiba, Seizo; Metoki, Hirohito; Kuriyama, Shinichi; Yaegashi, Nobuo; Yamamoto, Masayuki; Nagasaki, Masao; Hiyama, Satoshi; Sugawara, Junichi published an article.Safety of 3-Hydroxyphenylacetic acid The title of the article was Machine learning approaches to predict gestational age in normal and complicated pregnancies via urinary metabolomics analysis. And the article contained the following:

The elucidation of dynamic metabolomic changes during gestation is particularly important for the development of methods to evaluate pregnancy status or achieve earlier detection of pregnancy-related complications. Some studies have constructed models to evaluate pregnancy status and predict gestational age using omics data from blood biospecimens; however, less invasive methods are desired. Here we propose a model to predict gestational age, using urinary metabolite information. In our prospective cohort study, we collected 2741 urine samples from 187 healthy pregnant women, 23 patients with hypertensive disorders of pregnancy, and 14 patients with spontaneous preterm birth. Using gas chromatog.-tandem mass spectrometry, we identified 184 urinary metabolites that showed dynamic systematic changes in healthy pregnant women according to gestational age. A model to predict gestational age during normal pregnancy progression was constructed; the correlation coefficient between actual and predicted weeks of gestation was 0.86. The predicted gestational ages of cases with hypertensive disorders of pregnancy exhibited significant progression, compared with actual gestational ages. This is the first study to predict gestational age in normal and complicated pregnancies by using urinary metabolite information. Minimally invasive urinary metabolomics might facilitate changes in the prediction of gestational age in various clin. settings. The experimental process involved the reaction of 3-Hydroxyphenylacetic acid(cas: 621-37-4).Safety of 3-Hydroxyphenylacetic acid

The Article related to pregnancy gestational age urinary metabolomic analysis machine learning approach, Biochemical Methods: Other (Not Covered At Other Subsections) and other aspects.Safety of 3-Hydroxyphenylacetic acid

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Alcohol – Wikipedia,
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Yan, Shujun; Li, Jiao; Zhang, Ling; Bai, Juan; Lei, Lulu; Huang, Hui; Li, Yongxin published an article in 2020, the title of the article was A colorimetric sensor array based on natural pigments for the discrimination of saccharides.Quality Control of SweetPearlR P300 DC Maltitol And the article contains the following content:

A colorimetric sensor array based on natural pigments was developed to discriminate between various saccharides. Anthocyanins, pH-sensitive natural pigments, were extracted from fruits and flowers and used as components of the sensor array. Variation in pH, due to the reaction between saccharides and boronic acids, caused obvious color changes in the natural pigments. Only by observing the difference map with the naked eye could 11 common saccharides be divided into independent individuals. In conjunction with pattern recognition, the sensor array clearly differentiated between sugar and sugar alc. with highly accuracy and allowed rapid quantification of different concentrations of maltitol and fructose. This sensor array for saccharides is expected to become a promising alternative tool for food monitoring. The link between anthocyanin and saccharide detection opened a new guiding direction for the application of anthocyanins in foods. The experimental process involved the reaction of SweetPearlR P300 DC Maltitol(cas: 585-88-6).Quality Control of SweetPearlR P300 DC Maltitol

The Article related to food saccharides colorimetry anthocyanin, anthocyanins, colorimetric sensor array, saccharide, Biochemical Methods: Other (Not Covered At Other Subsections) and other aspects.Quality Control of SweetPearlR P300 DC Maltitol

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On July 27, 2020, Kato, Mikiya; Imazu, Takuya published a patent.Electric Literature of 386704-04-7 The title of the patent was Preparation of indazole derivatives as RORγt inhibitors. And the patent contained the following:

Provided are compounds I [R1 = H, halo, alkyl, etc.; R2 = H, halo or alkyl; R3a, R3b = independently H, halo, alkyl, etc.; R4a, R4b = independently H, halo or alkyl; R5 = CO2H or CO2R21; R21 = alkyl or alkenyl; R6a, R6b = independently H or alkyl; R7 = H, halo, cyano, etc.; R8 = H, halo, cyano, etc.; R9 = halo, alkyl, alkoxy, etc.; R10 = halo; Xa = single bond, cycloalkylene or alkynylene; n = 1 or 2; p = 0-2; q = 0-3; ring A = aryl, heteroaryl, cycloalkyl, etc.; or their pharmaceutically acceptable sats]. Thus, compound II was prepared via DIAD-mediated reaction of 7-chloro-1H-indazole-4-carboxylic acid Me ester with (trans-4-(trifluoromethyl)cyclohexyl)methanol, hydrolysis, amidation with 2-(trans-4-(aminomethyl)cyclohexyl)acetic acid Me ester·HCl in the presence of HATU, and hydrolysis. In RORγt (retinoic acid receptor-related orphan receptor-γt) inhibition assay, the invention compounds, e.g., II, showed IC50 value of <300 nM. Compounds I are claimed useful for the treatment of autoimmune diseases or allergic diseases. The experimental process involved the reaction of (6-(Trifluoromethyl)pyridin-3-yl)methanol(cas: 386704-04-7).Electric Literature of 386704-04-7

The Article related to indazole preparation ror gamma t inhibitor, autoimmune allergic disease treatment indazole ror gamma t inhibition, Heterocyclic Compounds (More Than One Hetero Atom): Pyrazoles and other aspects.Electric Literature of 386704-04-7

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Alcohol – Wikipedia,
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On October 4, 2018, Kato, Masaya; Imazu, Takuya published a patent.HPLC of Formula: 386704-04-7 The title of the patent was Preparation of indazole derivatives as RORγt inhibitors. And the patent contained the following:

Provided are compounds I [R1 = H, halo, alkyl, etc.; R2 = H, halo or alkyl; R3a, R3b = independently H, halo, alkyl, etc.; R4a, R4b = independently H, halo or alkyl; R5 = CO2H or CO2R21; R21 = alkyl or alkenyl; R6a, R6b = independently H or alkyl; R7 = H, halo, cyano, etc.; R8 = H, halo, cyano, etc,; R9 = halo, alkyl, alkoxy, etc.; R10 = halo; Xa = single bond, cycloalkylene or alkynylene; n = 1 or 2; p = 0-2; q = 0-3; ring A = aryl, heteroaryl, cycloalkyl, etc.; or their pharmaceutically acceptable sats]. Thus, compound II was prepared via DIAD-mediated reaction of 7-chloro-1H-indazole-4-carboxylic acid Me ester with (trans-4-(trifluoromethyl)cyclohexyl)methanol, hydrolysis, amidation with 2-(trans-4-(aminomethyl)cyclohexyl)acetic acid Me ester·HCl in the presence of HATU, and hydrolysis. In RORγt (retinoic acid receptor-related orphan receptor-γt) inhibition assay, the invention compounds, e.g., II, showed IC50 value of <300 nM. Compounds I are claimed useful for the treatment of autoimmune diseases or allergic diseases. The experimental process involved the reaction of (6-(Trifluoromethyl)pyridin-3-yl)methanol(cas: 386704-04-7).HPLC of Formula: 386704-04-7

The Article related to indazole preparation ror gamma t inhibitor, autoimmune allergic disease treatment indazole ror gamma t inhibition, Heterocyclic Compounds (More Than One Hetero Atom): Pyrazoles and other aspects.HPLC of Formula: 386704-04-7

Referemce:
Alcohol – Wikipedia,
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On March 1, 2020, Petrov, Alexander P.; Sherman, Lindy M.; Camden, Jon P.; Dovichi, Norman J. published an article.HPLC of Formula: 32462-30-9 The title of the article was Database of free solution mobilities for 276 metabolites. And the article contained the following:

Although databases are available that provide mass spectra and chromatog. retention information for small-mol. metabolites, no publicly available database provides electrophoretic mobility for common metabolites. As a result, most compounds found in electrophoretic-based metabolic studies are unidentified and simply annotated as “features”. To begin to address this issue, the authors analyzed 460 metabolites from a com. library using capillary zone electrophoresis coupled with electrospray mass spectrometry. To speed anal., a sequential injection method was used wherein six compounds were analyzed per run. An uncoated fused silica capillary was used for the anal. at 20° with a 0.5% (volume/volume) formic acid and 5% (volume/volume) methanol background electrolyte. A Prince autosampler was used for sample injection and the capillary was coupled to an ion trap mass spectrometer using an electrokinetically-pumped nanospray interface. The authors generated mobility values for 276 metabolites from the library (60% success rate) with an average standard deviation of 0.01 × 10-8 m2V-1s-1. As expected, cationic and anionic compounds were well resolved from neutral compounds Neutral compounds co-migrated with electroosmotic flow. Most of the compounds that were not detected were neutral and presumably suffered from adsorption to the capillary wall or poor ionization efficiency. The experimental process involved the reaction of H-Phg(4-OH)-OH(cas: 32462-30-9).HPLC of Formula: 32462-30-9

The Article related to metabolite solution electrophoretic mobility database, capillary electrophoresis, metabolite database, sequential injection, Biochemical Methods: Other (Not Covered At Other Subsections) and other aspects.HPLC of Formula: 32462-30-9

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Li, Yaqin; Xu, Yongjin; Yu, Yi published an article in 2021, the title of the article was CRNNTL: Convolutional Recurrent Neural Network and Transfer Learning for QSAR Modeling in Organic Drug and Material Discovery.Product Details of 111-29-5 And the article contains the following content:

Mol. latent representations, derived from autoencoders (AEs), have been widely used for drug or material discovery over the past couple of years. In particular, a variety of machine learning methods based on latent representations have shown excellent performance on quant. structure-activity relationship (QSAR) modeling. However, the sequence feature of them has not been considered in most cases. In addition, data scarcity is still the main obstacle for deep learning strategies, especially for bioactivity datasets. In this study, we propose the convolutional recurrent neural network and transfer learning (CRNNTL) method inspired by the applications of polyphonic sound detection and ECG classification. Our model takes advantage of both convolutional and recurrent neural networks for feature extraction, as well as the data augmentation method. According to QSAR modeling on 27 datasets, CRNNTL can outperform or compete with state-of-art methods in both drug and material properties. In addition, the performances on one isomers-based dataset indicate that its excellent performance results from the improved ability in global feature extraction when the ability of the local one is maintained. Then, the transfer learning results show that CRNNTL can overcome data scarcity when choosing relative source datasets. Finally, the high versatility of our model is shown by using different latent representations as inputs from other types of AEs. The experimental process involved the reaction of Pentane-1,5-diol(cas: 111-29-5).Product Details of 111-29-5

The Article related to crnntl qsar modeling organic drug material discovery, cnn, deep learning, qsar, rnn, molecular autoencoders, transfer learning, Biochemical Methods: Other (Not Covered At Other Subsections) and other aspects.Product Details of 111-29-5

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Alcohol – Wikipedia,
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On March 28, 2008, Graves, Alan P.; Shivakumar, Devleena M.; Boyce, Sarah E.; Jacobson, Matthew P.; Case, David A.; Shoichet, Brian K. published an article.Electric Literature of 72364-46-6 The title of the article was Rescoring Docking Hit Lists for Model Cavity Sites: Predictions and Experimental Testing. And the article contained the following:

Mol. docking computationally screens thousands to millions of organic mols. against protein structures, looking for those with complementary fits. Many approximations are made, often resulting in low “hit rates.”. A strategy to overcome these approximations is to rescore top-ranked docked mols. using a better but slower method. One such is afforded by mol. mechanics-generalized Born surface area (MM-GBSA) techniques. These more phys. realistic methods have improved models for solvation and electrostatic interactions and conformational change compared to most docking programs. To investigate MM-GBSA rescoring, the authors reranked docking hit lists in three small buried sites: a hydrophobic cavity that binds apolar ligands, a slightly polar cavity that binds aryl and hydrogen-bonding ligands, and an anionic cavity that binds cationic ligands. These sites are simple; consequently, incorrect predictions can be attributed to particular errors in the method, and many likely ligands may actually be tested. In retrospective calculations, MM-GBSA techniques with binding-site minimization better distinguished the known ligands for each cavity from the known decoys compared to the docking calculation alone. This encouraged us to test rescoring prospectively on mols. that ranked poorly by docking but that ranked well when rescored by MM-GBSA. A total of 33 mols. highly ranked by MM-GBSA for the three cavities were tested exptl. Of these, 23 were observed to bind-these are docking false negatives rescued by rescoring. The 10 remaining mols. are true negatives by docking and false positives by MM-GBSA. X-ray crystal structures were determined for 21 of these 23 mols. In many cases, the geometry prediction by MM-GBSA improved the initial docking pose and more closely resembled the crystallog. result; yet in several cases, the rescored geometry failed to capture large conformational changes in the protein. Intriguingly, rescoring not only rescued docking false positives, but also introduced several new false positives into the top-ranking mols. The authors consider the origins of the successes and failures in MM-GBSA rescoring in these model cavity sites and the prospects for rescoring in biol. relevant targets. The experimental process involved the reaction of (2-Fluorophenyl)methanethiol(cas: 72364-46-6).Electric Literature of 72364-46-6

The Article related to protein ligand docking mol mechanics generalized born surface area, virtual screening rescoring ligand crystal structure protein conformation, Biochemical Methods: Other (Not Covered At Other Subsections) and other aspects.Electric Literature of 72364-46-6

Referemce:
Alcohol – Wikipedia,
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Piekara, Agnieszka; Krzywonos, Malgorzata; Szymanska, Anna published an article in 2020, the title of the article was Sweetening agents and sweeteners in dietary supplements for children-analysis of the Polish market.Product Details of 585-88-6 And the article contains the following content:

Sweetening agents (SA) and sweeteners are major additives used in the production of dietary supplements (DS), they fulfill both technol. and organoleptic functions. The aim of this study is to identify the types of SA and sweeteners found in DS intended for children and to determine the secondary role of them. The study was performed on data from the documentation of representative samples of DS (N = 315) available on the Polish market. The results show that 75.24% of the products contained at least one SA or sweetener. Sucrose is the SA most frequently used in DS production The empirical findings show that the type of sweetening ingredient correlates closely with the formulation of products, which in turn has to be suited to consumption abilities of the target group as well as to the children’s taste requirements. The crucial need for anal. of the composition of DS is emphasized in the light of high consumption rates of these products as well as limited regulations and policy. The experimental process involved the reaction of SweetPearlR P300 DC Maltitol(cas: 585-88-6).Product Details of 585-88-6

The Article related to honey glucose xylitol sweetening agent sweetener dietary supplement child, children health, dietary supplements, sweeteners, sweetening agents, Animal Nutrition: Nonnutrient Growth and Metabolic Stimulants and other aspects.Product Details of 585-88-6

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Alcohol – Wikipedia,
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