Day: November 25, 2022

Przybylak, Katarzyna R. published the artcileHow Does the Quality of Phospholipidosis Data Influence the Predictivity of Structural Alerts?, Formula: C17H19N3O6, the publication is Journal of Chemical Information and Modeling (2014), 54(8), 2224-2232, database is CAplus and MEDLINE.

The ability of drugs to induce phospholipidosis (PLD) is linked directly to their mol. substructures: hydrophobic, cyclic moieties with hydrophilic, peripheral amine groups. These structural properties can be captured and coded into SMILES arbitrary target specification (SMARTS) patterns. Such structural alerts, which are capable of identifying potential PLD inducers, should ideally be developed on a relatively large but reliable data set. We had previously developed a model based on SMARTS patterns consisting of 32 structural fragments using information from 450 chems. In the present study, addnl. PLD structural alerts have been developed based on a newer and larger data set combining two data sets published recently by the United States Food and Drug Administration (US FDA). To assess the predictive performance of the updated SMARTS model, two publicly available data sets were considered. These data sets were constructed using different criteria and hence represent different standards for overall quality. In the first data set high quality was assured as all neg. chems. were confirmed by the gold standard method for the detection of PLD-transmission electron microscopy (EM). The second data set was constructed from seven previously published data sets and then curated by removing compounds where conflicting results were found for PLD activity. Evaluation of the updated SMARTS model showed a strong, pos. correlation between predictive performance of the alerts and the quality of the data set used for the assessment. The results of this study confirm the importance of using high quality data for modeling and evaluation, especially in the case of PLD, where species, tissue, and dose dependence of results are addnl. confounding factors.

Journal of Chemical Information and Modeling published new progress about 375815-87-5. 375815-87-5 belongs to quinoxaline, auxiliary class Neuronal Signaling,AChR,Natural product, name is 7,8,9,10-Tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline (2R,3R)-2,3-dihydroxysuccinate, and the molecular formula is C17H19N3O6, Formula: C17H19N3O6.

Referemce:
https://en.wikipedia.org/wiki/Quinoxaline,
Quinoxaline | C8H6N2 | ChemSpider

Levy, Jeffrey N. published the artcileSelective Halogenation of Pyridines Using Designed Phosphine Reagents, COA of Formula: C17H19N3O6, the publication is Journal of the American Chemical Society (2020), 142(25), 11295-11305, database is CAplus and MEDLINE.

Halopyridines are key building blocks for synthesizing pharmaceuticals, agrochems., and ligands for metal complexes, but strategies to selectively halogenate pyridine C-H precursors are lacking. We designed a set of heterocyclic phosphines that are installed at the 4-position of pyridines as phosphonium salts and then displaced with halide nucleophiles. A broad range of unactivated pyridines can be halogenated, and the method is viable for late-stage halogenation of complex pharmaceuticals. Computational studies indicate that C-halogen bond formation occurs via an S_NAr pathway, and phosphine elimination is the rate-determining step. Steric interactions during C-P bond cleavage account for differences in reactivity between 2- and 3-substituted pyridines.

Journal of the American Chemical Society published new progress about 375815-87-5. 375815-87-5 belongs to quinoxaline, auxiliary class Neuronal Signaling,AChR,Natural product, name is 7,8,9,10-Tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline (2R,3R)-2,3-dihydroxysuccinate, and the molecular formula is C17H19N3O6, COA of Formula: C17H19N3O6.

Referemce:
https://en.wikipedia.org/wiki/Quinoxaline,
Quinoxaline | C8H6N2 | ChemSpider

El-Bagary, Ramzia I. published the artcileNovel liquid chromatographic methods for the determination of varenicline tartrate, Product Details of C17H19N3O6, the publication is Talanta (2016), 83-92, database is CAplus and MEDLINE.

Two simple, sensitive, rapid, and stability-indicating liquid chromatog. (LC) methods have been developed for the determination of varenicline tartrate. They comprised the determination of varenicline (VRC) in the presence of its oxidative degradates and related impurity (N-formyl varenicline) (NFV). The first method was a LC with diode array detection (DAD) at 235 nm using Ristek-Ultra C₁₈ column (100 mm×2.1 mm, 5 μm). Isocratic elution of VRC was employed using a mobile phase consisting of buffer mixture (1.2% potassium dihydrogen phosphate and 0.08% octane sulfonic acid): acetonitrile (86:14, volume/volume), pH (5.0). In the second method; a fluorimetric detection technique was developed, based on precolumn derivatization of VRC using 7-chloro-4-nitrobenzo-2-oxa-1, 3-diazole (NBD-Cl). The fluorescence detector (FLD) was operated at 474 nm for excitation and 539 nm for emission. Isocratic elution was applied with a mobile phase consisting of methanol-distilled water (70:30, volume/volume). Separation was achieved using Symmetry Waters C₁₈ column (150 mm×4.6 mm, 5 μm). Linearity, accuracy and precision were found to be acceptable over the concentration ranges of 0.5-20.0 μg mL^-1 and 0.2-20.0 μg mL^-1 with the first and the second method, resp. The optimized methods were validated and proved to be specific, simple, and accurate for the quality control of the drug in its pharmaceutical preparation

Talanta published new progress about 375815-87-5. 375815-87-5 belongs to quinoxaline, auxiliary class Neuronal Signaling,AChR,Natural product, name is 7,8,9,10-Tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline (2R,3R)-2,3-dihydroxysuccinate, and the molecular formula is C17H19N3O6, Product Details of C17H19N3O6.

Referemce:
https://en.wikipedia.org/wiki/Quinoxaline,
Quinoxaline | C8H6N2 | ChemSpider