Design and synthesis of a new class of selective integrin alpha5beta1 antagonists

J Med Chem. 2007 Aug 9;50(16):3786-94. doi: 10.1021/jm070002v. Epub 2007 Jul 6.

Abstract

Starting from the structure of integrin alphavbeta3 in a complex with a peptidic ligand plus SAR data on nonpeptidic ligands, we derived a new class of integrin alpha5beta1 antagonists (1). Several synthesis strategies were applied to evaluate the chemical space around the essential pharmacophore groups R1 to R3 to obtain highly active and selective pyrrolidine derivatives as integrin alpha5beta1 antagonists. Integrin selectivity was controlled by switching from a sulfonamide moiety to a mesitylene amide moiety for R3. This finding represents a general feature for modulating selectivity toward other related integrin receptors. On the basis of the encouraging results from various in vitro studies, the most active compounds were selected for further in vivo studies in animal models and preclinical development.

MeSH terms

  • Drug Design
  • Esters
  • Integrin alpha5beta1 / antagonists & inhibitors*
  • Integrin alpha5beta1 / chemistry*
  • Integrin alphaVbeta3 / chemistry
  • Ligands
  • Models, Molecular
  • Peptides, Cyclic / chemistry
  • Protein Conformation
  • Pyridines / chemical synthesis*
  • Pyridines / chemistry
  • Pyrrolidines / chemical synthesis*
  • Pyrrolidines / chemistry
  • Stereoisomerism
  • Structure-Activity Relationship
  • Sulfonamides / chemical synthesis
  • Sulfonamides / chemistry

Substances

  • Esters
  • Integrin alpha5beta1
  • Integrin alphaVbeta3
  • Ligands
  • Peptides, Cyclic
  • Pyridines
  • Pyrrolidines
  • Sulfonamides