Design, synthesis, and activity of a novel series of factor Xa inhibitors: optimization of arylamidine groups

J Med Chem. 2002 Jun 6;45(12):2484-93. doi: 10.1021/jm0200660.

Abstract

A novel series of diaryloxypyridines have been designed as selective nanomolar factor Xa (fXa) inhibitors for use as anticoagulants. In this paper, we describe our efforts to identify an additional interaction and a replacement for the distal amidine group that binds in the S3/S4 pocket of fXa. Introduction of a hydroxyl group para to the proximal amidine group increases the potency vs fXa by 1-2 orders of magnitude, which is the result of a hydrogen bond to Ser195 of the catalytic triad. A methyl imidazoline and a dimethylamide are good alternatives for the second amidine. These substitutions have increased the selectivity vs the related serine proteases trypsin and thrombin. The synthesis, in vitro activity, and hypothetical modes of binding to fXa based on trypsin crystallographic data are outlined.

MeSH terms

  • Amidines / chemical synthesis*
  • Amidines / chemistry
  • Amidines / pharmacokinetics
  • Animals
  • Chromatography, High Pressure Liquid
  • Crystallography, X-Ray
  • Factor Xa / chemistry
  • Factor Xa Inhibitors*
  • Humans
  • Models, Molecular
  • Rats
  • Serine Proteinase Inhibitors / chemical synthesis*
  • Serine Proteinase Inhibitors / chemistry
  • Serine Proteinase Inhibitors / pharmacokinetics
  • Structure-Activity Relationship
  • Thrombin / chemistry
  • Trypsin / chemistry

Substances

  • Amidines
  • Factor Xa Inhibitors
  • Serine Proteinase Inhibitors
  • Trypsin
  • Thrombin
  • Factor Xa