Factor Xa inhibitors: S1 binding interactions of a series of N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}sulfonamides

J Med Chem. 2007 Apr 5;50(7):1546-57. doi: 10.1021/jm060870c. Epub 2007 Mar 6.

Abstract

Factor Xa inhibitory activities for a series of N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}sulfonamides with different P1 groups are described. These data provide insight into binding interactions within the S1 primary specificity pocket; rationales are presented for the derived SAR on the basis of electronic interactions through crystal structures of fXa-ligand complexes and molecular modeling studies. A good correlation between in vitro anticoagulant activities with lipophilicity and the extent of human serum albumin binding is observed within this series of potent fXa inhibitors. Pharmacokinetic profiles in rat and dog, together with selectivity over other trypsin-like serine proteases, identified 1f as a candidate for further evaluation.

MeSH terms

  • Animals
  • Anticoagulants / chemical synthesis*
  • Anticoagulants / chemistry
  • Anticoagulants / pharmacology
  • Crystallography, X-Ray
  • Dogs
  • Factor Xa / chemistry*
  • Factor Xa Inhibitors*
  • Female
  • Humans
  • Ligands
  • Male
  • Models, Molecular
  • Molecular Structure
  • Morpholines / chemical synthesis*
  • Morpholines / chemistry
  • Morpholines / pharmacology
  • Protein Binding
  • Prothrombin Time
  • Pyrrolidines / chemical synthesis*
  • Pyrrolidines / chemistry
  • Pyrrolidines / pharmacology
  • Rats
  • Rats, Sprague-Dawley
  • Serum Albumin / chemistry
  • Stereoisomerism
  • Structure-Activity Relationship
  • Sulfonamides / chemical synthesis*
  • Sulfonamides / chemistry
  • Sulfonamides / pharmacology

Substances

  • Anticoagulants
  • Factor Xa Inhibitors
  • Ligands
  • Morpholines
  • Pyrrolidines
  • Serum Albumin
  • Sulfonamides
  • Factor Xa