A 13C NMR approach to categorizing potential limitations of alpha,beta-unsaturated carbonyl systems in drug-like molecules |
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Authors: | 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 |
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Institution: | Abbott Bioresearch Center, 381 Plantation Street, Worcester, MA 01605, USA. kevin.cusack@abbott.com |
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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. |
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