Synthesis and evaluation of druglike parameters via 'in silico' techniques for a series of heterocyclic monosquarate-amide derivatives as potential carboxylic acid bioisosteres

Long, N., Le Gresley, A., Wozniak, A., Brough, S. and Wren, S. (2024) Synthesis and evaluation of druglike parameters via 'in silico' techniques for a series of heterocyclic monosquarate-amide derivatives as potential carboxylic acid bioisosteres. Bioorganic & Medicinal Chemistry, 98, p. 117565. ISSN (print) 0968-0896

Official URL: https://doi.org/10.1016/j.bmc.2023.117565

Abstract

Herein, we present a synthetic compound library comprising of 13 structurally diverse heterocyclic monosquarate-amide derivatives. The compounds featured in this library were designed as potential bioisosteric replacements carboxylic acid moiety’s. A good selection of the compounds presented exhibit unique molecular architecture and have shown promising results following in silico evaluation of ‘druglike properties’ using Swiss ADME. The research presented in this work focuses on the preparation of derivatives of 3,4-dihydroxycyclobut-3-ene-1,2-dione, a known carboxylic acid bioisostere.

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