Design and synthesis of orally bioavailable inhibitors of inducible nitric oxide synthase. synthesis and biological evaluation of dihydropyridin-2(1H)-imines and 1,5,6,7-tetrahydro-2H-azepin-2-imines

Bioorg Med Chem. 2003 Mar 6;11(5):689-702. doi: 10.1016/s0968-0896(02)00540-0.

Abstract

The process of discovery and biological evaluation of alpha,beta-unsaturated cyclic amidines, as selective inhibitors of inducible nitric oxide synthase (iNOS), is reported. Dihydropyridin-2(1H)-imines and 1,5,6,7-tetrahydro-2H-azepin-2-imines were synthesized and biologically evaluated both in vitro and in vivo using a nitric oxide synthase inhibition assay. Compounds 1, 5, 6, 8-12 and 16 exhibited potent inhibition of iNOS. Among these, compounds 6, 7, 10, 11 and 16 showed 5- to 19-fold isoform selectivity. Compounds 1, 6, 10, 11 and 16 also showed potent inhibitory activity in the NOx accumulation assay in mice. Compounds 1 and 6 showed excellent bioavailability (BA) in rats when administered orally. Full details are presented here, including the structure-activity relationship (SAR) studies, the chemistry of these compounds, and the pharmacokinetic data and the computer-aided docking study of 10 with hiNOS.

MeSH terms

  • Animals
  • Biological Availability
  • Computer Simulation
  • Drug Design
  • Enzyme Inhibitors / chemical synthesis*
  • Enzyme Inhibitors / pharmacokinetics
  • Enzyme Inhibitors / pharmacology*
  • Imines / chemical synthesis*
  • Imines / pharmacology*
  • Indicators and Reagents
  • Injections, Intravenous
  • Isoenzymes / antagonists & inhibitors
  • Kinetics
  • Mass Spectrometry
  • Mice
  • Models, Molecular
  • Molecular Conformation
  • Nitrates / metabolism
  • Nitric Oxide Synthase / antagonists & inhibitors*
  • Nitric Oxide Synthase Type II
  • Pyridines / chemical synthesis*
  • Pyridines / pharmacology*
  • Rats
  • Recombinant Proteins / chemistry
  • Structure-Activity Relationship

Substances

  • Enzyme Inhibitors
  • Imines
  • Indicators and Reagents
  • Isoenzymes
  • Nitrates
  • Pyridines
  • Recombinant Proteins
  • Nitric Oxide Synthase
  • Nitric Oxide Synthase Type II
  • Nos2 protein, mouse
  • Nos2 protein, rat