Fragment-based discovery of mexiletine derivatives as orally bioavailable inhibitors of urokinase-type plasminogen activator

J Med Chem. 2008 Jan 24;51(2):183-6. doi: 10.1021/jm701359z. Epub 2007 Dec 29.

Abstract

Fragment-based lead discovery has been applied to urokinase-type plasminogen activator (uPA). The (R)-enantiomer of the orally active drug mexiletine 5 (a fragment hit from X-ray crystallographic screening) was the chemical starting point. Structure-aided design led to elaborated inhibitors that retained the key interactions of (R)-5 while gaining extra potency by simultaneously occupying neighboring regions of the active site. Subsequent optimization led to 15, a potent, selective, and orally bioavailable inhibitor of uPA.

MeSH terms

  • Administration, Oral
  • Animals
  • Biological Availability
  • Crystallography, X-Ray
  • Mexiletine / analogs & derivatives*
  • Mexiletine / chemical synthesis*
  • Mexiletine / chemistry
  • Mexiletine / pharmacology
  • Models, Molecular
  • Rats
  • Stereoisomerism
  • Structure-Activity Relationship
  • Urokinase-Type Plasminogen Activator / antagonists & inhibitors*
  • Urokinase-Type Plasminogen Activator / chemistry

Substances

  • Mexiletine
  • Urokinase-Type Plasminogen Activator