Day: December 6, 2022

Qin, Zijian published the artcileClassification of Cyclooxygenase-2 Inhibitors Using Support Vector Machine and Random Forest Methods, Synthetic Route of 198470-85-8, the publication is Journal of Chemical Information and Modeling (2019), 59(5), 1988-2008, database is CAplus and MEDLINE.

This work reports the classification study conducted on the biggest COX-2 inhibitor data set so far. Using 2925 diverse COX-2 inhibitors collected from 168 pieces of literature, we applied machine learning methods, support vector machine (SVM) and random forest (RF), to develop 12 classification models. The best SVM and RF models resulted in MCC values of 0.73 and 0.72, resp. The 2925 COX-2 inhibitors were reduced to a data set of 1630 mols. by removing intermediately active inhibitors, and 12 new classification models were constructed, yielding MCC values above 0.72. The best MCC value of the external test set was predicted to be 0.68 by the RF model using ECFP_4 fingerprints. Moreover, the 2925 COX-2 inhibitors were clustered into eight subsets, and the structural features of each subset were investigated. We identified substructures important for activity including halogen, carboxyl, sulfonamide, and methanesulfonyl groups, as well as the aromatic nitrogen atoms. The models developed in this study could serve as useful tools for compound screening prior to laboratory tests.

Journal of Chemical Information and Modeling published new progress about 198470-85-8. 198470-85-8 belongs to isoxazole, auxiliary class Immunology/Inflammation,COX, name is Sodium ((4-(5-methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)(propionyl)amide, and the molecular formula is C19H17N2NaO4S, Synthetic Route of 198470-85-8.

Referemce:
https://en.wikipedia.org/wiki/Isoxazole,
Isoxazole | C3H3NO – PubChem

Niu, Qingqing published the artcileIsatins 3-C annulation vs ring-opening: Two different pathways for synthesis of spiro compounds via multicomponent reactions, Application In Synthesis of 1076-59-1, the publication is Tetrahedron Letters (2019), 60(43), 151181, database is CAplus.

An efficient synthesis of spiro compounds I (R¹ = 5-CH₃, 7-Br, 6-Cl, etc.; R² = H, Me; R³ = H, Ph), II [R³ = 7-CF₃, 5,7-(Me)₂, 7-I, etc.; R⁴ = H, Me], III and IV (R³ = H) via two different pathways from the reactions of isatins, 3-phenylisoxazol-5(4H)-one, (3-ethylisoxazol-5(4H)-one) and pyrazol-5-amine, (6-aminopyrimidine-2,4(1H,3H)-dione) was reported. The catalyst Amberlyst-15 could be easy recycled and reused for many time without any appreciable loss in catalytic activity. The new type spiro compounds were gained through the ring-opening of isatins process. The structures of spiro[indoline-3,4′-isoxazolo[5,4-b]pyrazolo[4,3-e]pyridin]-2-one, spiro[isoxazolo[5,4-b]quinoline-4,5′-pyrrolo[2,3-d]pyrimidine]-2′,4′,6′(1’H,3’H,7’H)-trione and spiro[indoline-3,4′-pyrazolo[3,4-b]pyridine]-2,6′(5’H)-dione were successfully confirmed by ¹H NMR, ¹³C NMR, HRMS, and X-ray crystal diffraction anal.

Tetrahedron Letters published new progress about 1076-59-1. 1076-59-1 belongs to isoxazole, auxiliary class Oxazoline,Benzene,Ester, name is 3-Phenylisoxazol-5(2H)-one, and the molecular formula is C9H7NO2, Application In Synthesis of 1076-59-1.

Referemce:
https://en.wikipedia.org/wiki/Isoxazole,
Isoxazole | C3H3NO – PubChem