Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Article, Research Support, N.I.H., Extramural, Research Support, U.S. Gov’t, Non-P.H.S., Journal of Medicinal Chemistry called Discovery of a Novel and Brain-Penetrant O-GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization, Author is Tawada, Michiko; Fushimi, Makoto; Masuda, Kei; Sun, Huikai; Uchiyama, Noriko; Kosugi, Yohei; Lane, Weston; Tjhen, Richard; Endo, Satoshi; Koike, Tatsuki, which mentions a compound: 4045-24-3, SMILESS is COC1CCNCC1, Molecular C6H13NO, Category: pyrrolines.
O-GlcNAcase (OGA) has received increasing attention as an attractive therapeutic target for tau-mediated neurodegenerative disorders; however, its role in these pathologies remains unclear. Therefore, potent chem. tools with favorable pharmacokinetic profiles are desirable to characterize this enzyme. Herein, we report the discovery of a potent and novel OGA inhibitor, compound 5i, comprising an aminopyrimidine scaffold, identified by virtual screening based on multiple methodologies combining structure-based and ligand-based approaches, followed by sequential optimization with a focus on ligand lipophilicity efficiency. This compound was observed to increase the level of O-GlcNAcylated protein in cells and display suitable pharmacokinetic properties and brain permeability. Crystallog. anal. revealed that the chem. series bind to OGA via characteristic hydrophobic interactions, which resulted in a high affinity for OGA with moderate lipophilicity. Compound 5i could serve as a useful chem. probe to help establish a proof-of-concept of OGA inhibition as a therapeutic target for the treatment of tauopathies.
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Reference:
Pyrroline – Wikipedia,
1-Pyrroline | C4H7N – PubChem