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A 13C NMR approach to categorizing potential limitations of alpha,beta-unsaturated carbonyl systems in drug-like molecules.

作者信息

Cusack Kevin P, Arnold Lee D, Barberis Claude E, Chen Haipeng, Ericsson Anna M, Gaza-Bulseco Georgeen S, Gordon Thomas D, Grinnell Christine M, Harsch Andreas, Pellegrini Maria, Tarcsa Edit

机构信息

Abbott Bioresearch Center, 381 Plantation Street, Worcester, MA 01605, USA.

出版信息

Bioorg Med Chem Lett. 2004 Nov 15;14(22):5503-7. doi: 10.1016/j.bmcl.2004.09.007.

DOI:10.1016/j.bmcl.2004.09.007
PMID:15482913
Abstract

Compounds that contain an alpha,beta-unsaturated carbonyl moiety are often flagged as potential Michael acceptors. All alpha,beta-unsaturated carbonyl moieties are not equivalent, however, and we sought to better understand this system and its potential implications in drug-like molecules. Measurement of the (13)C NMR shift of the beta-carbon and correlation to in vitro results allowed compounds in our collection to be categorized as potential Michael acceptors, potential substrates for NADPH, or as photoisomerizable.

摘要

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