Systematic Study of the Glutathione (GSH) Reactivity of N-Arylacrylamides: 1. Effects of Aryl Substitution

J Med Chem. 2015 Dec 10;58(23):9171-8. doi: 10.1021/acs.jmedchem.5b01018. Epub 2015 Nov 18.

Abstract

Success in the design of targeted covalent inhibitors depends in part on a knowledge of the factors influencing electrophile reactivity. In an effort to further develop an understanding of structure-reactivity relationships among N-arylacrylamides, we determined glutathione (GSH) reaction rates for a family of N-arylacrylamides independently substituted at ortho-, meta-, and para-positions with 11 different groups common to inhibitor design. We find that substituent effects on reaction rates show a linear Hammett correlation for ortho-, meta-, and para-substitution. In addition, we note a correlation between (1)H and (13)C NMR chemical shifts of the acrylamide with GSH reaction rates, suggesting that NMR chemical shifts may be a convenient surrogate measure of relative acrylamide reactivity. Density functional theory calculations reveal a correlation between computed activation parameters and experimentally determined reaction rates, validating the use of such methodology for the screening of synthetic candidates in a prospective fashion.

MeSH terms

  • Acrylamides / chemistry*
  • Acrylamides / pharmacology*
  • Drug Discovery
  • Glutathione / metabolism*
  • Kinetics
  • Magnetic Resonance Spectroscopy
  • Models, Molecular
  • Thermodynamics

Substances

  • Acrylamides
  • Glutathione