The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 4-Methoxypiperidine(SMILESS: COC1CCNCC1,cas:4045-24-3) is researched.SDS of cas: 75732-01-3. The article 《Discovery of a Novel and Brain-Penetrant O-GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization》 in relation to this compound, is published in Journal of Medicinal Chemistry. Let’s take a look at the latest research on this compound (cas:4045-24-3).
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