Structure-based drug design of pyrrolidine-1, 2-dicarboxamides as a novel series of orally bioavailable factor Xa inhibitors

Chem Biol Drug Des. 2007 Jun;69(6):444-50. doi: 10.1111/j.1747-0285.2007.00520.x.

Abstract

A novel series of pyrrolidine-1,2-dicarboxamides was discovered as factor Xa inhibitors using structure-based drug design. This series consisted of a neutral 4-chlorophenylurea P1, a biphenylsulfonamide P4 and a D-proline scaffold (1, IC(50) = 18 nM). Optimization of the initial hit resulted in an orally bioavailable, subnanomolar inhibitor of factor Xa (13, IC(50) = 0.38 nM), which was shown to be efficacious in a canine electrolytic model of thrombosis with minimal bleeding.

Publication types

  • Letter

MeSH terms

  • Administration, Oral
  • Animals
  • Antithrombin III / chemistry*
  • Antithrombin III / pharmacology
  • Chemistry, Pharmaceutical / methods*
  • Crystallization
  • Dogs
  • Drug Design
  • Humans
  • Inhibitory Concentration 50
  • Models, Chemical
  • Models, Molecular
  • Protein Binding
  • Pyrrolidonecarboxylic Acid / chemistry
  • Pyrrolidonecarboxylic Acid / pharmacology*
  • Structure-Activity Relationship
  • Time Factors

Substances

  • Antithrombin III
  • Pyrrolidonecarboxylic Acid