Cyanoguanidine-based lactam derivatives as a novel class of orally bioavailable factor Xa inhibitors

Bioorg Med Chem Lett. 2009 Aug 1;19(15):4034-41. doi: 10.1016/j.bmcl.2009.06.014. Epub 2009 Jun 13.

Abstract

The N,N'-disubstituted cyanoguanidine is an excellent bioisostere of the thiourea and ketene aminal functional groups. We report the design and synthesis of a novel class of cyanoguanidine-based lactam derivatives as potent and orally active FXa inhibitors. The SAR studies led to the discovery of compound 4 (BMS-269223, K(i)=6.5nM, EC(2xPT)=32muM) as a selective, orally bioavailable FXa inhibitor with an excellent in vitro liability profile, favorable pharmacokinetics and pharmacodynamics in animal models. The X-ray crystal structure of 4 bound in FXa is presented and key ligand-protein interactions are discussed.

MeSH terms

  • Administration, Oral
  • Animals
  • Antithrombin III / chemistry
  • Antithrombin III / pharmacology*
  • Benzofurans / chemistry
  • Benzofurans / pharmacology*
  • Chemistry, Pharmaceutical / methods
  • Crystallography, X-Ray / methods
  • Dogs
  • Guanidines / chemistry*
  • Haplorhini
  • Humans
  • Inhibitory Concentration 50
  • Kinetics
  • Lactams / chemistry*
  • Lactams / pharmacology
  • Ligands
  • Models, Chemical
  • Rats
  • Structure-Activity Relationship
  • Thiourea / chemistry

Substances

  • BMS 269223
  • Benzofurans
  • Guanidines
  • Lactams
  • Ligands
  • Antithrombin III
  • Thiourea
  • dicyandiamido