Toward the comprehensive systematic enumeration and synthesis of novel kinase inhibitors based on a 4-anilinoquinazoline binding mode

J Chem Inf Model. 2010 Apr 26;50(4):525-33. doi: 10.1021/ci9004767.

Abstract

There are currently eight small-molecule kinase inhibitors approved as cancer treatments, and a significantly larger number of compounds are in the earlier stages of clinical development. Although kinase inhibitors are most commonly developed in a cancer setting, other disease areas have been targeted. The vast majority of reported kinase small-molecule inhibitors contain functionalities that interact with the adenosine triphosphate (ATP) binding site of the kinase. The 4-anilinoquinazolines have previously been reported as potent epidermal growth factor receptor (EGFR) inhibitors, binding at the 'hinge' region of the ATP site. Subsequently, this chemical series has been optimized against a number of different kinases including Src and Aurora B. Here, we detail the computational enumeration of ring systems that have the ability to make comparable interactions to the 4-anilinoquinazoline core. These were prioritized by computational, medicinal, and synthetic chemistry input, and a number of libraries were subsequently synthesized.

MeSH terms

  • Computational Biology*
  • Inhibitory Concentration 50
  • Nitrogen / chemistry
  • Protein Binding
  • Protein Kinase Inhibitors / chemical synthesis*
  • Protein Kinase Inhibitors / chemistry
  • Protein Kinase Inhibitors / metabolism*
  • Protein Kinase Inhibitors / pharmacology
  • Quinazolines / chemical synthesis*
  • Quinazolines / chemistry
  • Quinazolines / metabolism*
  • Quinazolines / pharmacology
  • Quinolines / chemical synthesis
  • Quinolines / chemistry
  • Quinolines / metabolism
  • Quinolines / pharmacology
  • Small Molecule Libraries / chemical synthesis
  • Small Molecule Libraries / chemistry
  • Small Molecule Libraries / metabolism
  • Small Molecule Libraries / pharmacology
  • Structure-Activity Relationship

Substances

  • Protein Kinase Inhibitors
  • Quinazolines
  • Quinolines
  • Small Molecule Libraries
  • Nitrogen