Ma, Chao’s team published research in Journal of Chemical Information and Modeling in 53 | CAS: 2854-32-2

Journal of Chemical Information and Modeling published new progress about 2854-32-2. 2854-32-2 belongs to indole-building-block, auxiliary class GPCR/G Protein,Cannabinoid Receptor, name is 2-(1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)-1-morpholinoethanone, and the molecular formula is C23H23ClN2O4, Quality Control of 2854-32-2.

Ma, Chao published the artcileLiCABEDS II. Modeling of Ligand Selectivity for G-Protein-Coupled Cannabinoid Receptors, Quality Control of 2854-32-2, the publication is Journal of Chemical Information and Modeling (2013), 53(1), 11-26, database is CAplus and MEDLINE.

The cannabinoid receptor subtype 2 (CB2) is a promising therapeutic target for blood cancer, pain relief, osteoporosis, and immune system disease. The recent withdrawal of Rimonabant, which targets another closely related cannabinoid receptor (CB1), accentuates the importance of selectivity for the development of CB2 ligands to minimize their effects on the CB1 receptor. In the authors’ previous study, LiCABEDS (Ligand Classifier of Adaptively Boosting Ensemble Decision Stumps) was reported as a generic ligand classification algorithm for the prediction of categorical mol. properties. Here, the authors report extension of the application of LiCABEDS to the modeling of cannabinoid ligand selectivity with mol. fingerprints as descriptors. The performance of LiCABEDS was systematically compared with another popular classification algorithm, support vector machine (SVM), according to prediction precision and recall rate. In addition, the examination of LiCABEDS models revealed the difference in structure diversity of CB1 and CB2 selective ligands. The structure determination from data mining could be useful for the design of novel cannabinoid lead compounds More importantly, the potential of LiCABEDS was demonstrated through successful identification of newly synthesized CB2 selective compounds

Journal of Chemical Information and Modeling published new progress about 2854-32-2. 2854-32-2 belongs to indole-building-block, auxiliary class GPCR/G Protein,Cannabinoid Receptor, name is 2-(1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)-1-morpholinoethanone, and the molecular formula is C23H23ClN2O4, Quality Control of 2854-32-2.

Referemce:
https://www.nature.com/articles/s41429-020-0333-2,
Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles