Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc

J Med Chem. 2009 Jul 9;52(13):3915-26. doi: 10.1021/jm9002928.

Abstract

The emergence of drug resistance remains a fundamental challenge in the development of kinase inhibitors that are effective over long-term treatments. Allosteric inhibitors that bind to sites lying outside the highly conserved ATP pocket are thought to be more selective than ATP-competitive inhibitors and may circumvent some mechanisms of drug resistance. Crystal structures of type I and allosteric type III inhibitors in complex with the tyrosine kinase cSrc allowed us to employ principles of structure-based design to develop these scaffolds into potent type II kinase inhibitors. One of these compounds, 3c (RL46), disrupts FAK-mediated focal adhesions in cancer cells via direct inhibition of cSrc. Details gleaned from crystal structures revealed a key feature of a subset of these compounds, a surprising flexibility in the vicinity of the gatekeeper residue that allows these compounds to overcome a dasatinib-resistant gatekeeper mutation emerging in cSrc.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Allosteric Site
  • Animals
  • CSK Tyrosine-Protein Kinase
  • Cell Line
  • Crystallography, X-Ray
  • Drug Design
  • Drug Resistance, Neoplasm
  • Focal Adhesions / drug effects
  • Humans
  • Mutation, Missense*
  • Neoplasms / drug therapy
  • Neoplasms / pathology
  • Protein Kinase Inhibitors / chemistry*
  • Protein-Tyrosine Kinases / chemistry*
  • Protein-Tyrosine Kinases / genetics
  • Proto-Oncogene Proteins / chemistry*
  • Proto-Oncogene Proteins / genetics
  • Pyrazoles / chemistry*
  • Pyrazoles / pharmacology
  • Structure-Activity Relationship
  • Urea / analogs & derivatives*
  • Urea / chemistry
  • Urea / pharmacology
  • src-Family Kinases

Substances

  • Protein Kinase Inhibitors
  • Proto-Oncogene Proteins
  • Pyrazoles
  • Urea
  • Protein-Tyrosine Kinases
  • CSK Tyrosine-Protein Kinase
  • src-Family Kinases
  • CSK protein, human