Bioactivation of the 3-amino-6-chloropyrazinone ring in a thrombin inhibitor leads to novel dihydro-imidazole and imidazolidine derivatives: structures and mechanism using 13C-labels, mass spectrometry, and NMR

Drug Metab Dispos. 2003 Nov;31(11):1437-47. doi: 10.1124/dmd.31.11.1437.

Abstract

Thrombin is a serine protease that plays a key role in the blood coagulation cascade. Compound I [2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1(2H)-yl]-N-[(3-fluoropyridin-2-yl)methyl]acetamide] is a potent, selective, and orally bioavailable thrombin inhibitor that is being studied as a possible anticoagulant. Biotransformation studies in rats revealed that 84% of an i.v. dose of I was excreted in the form of two metabolites. Both metabolites were formed by metabolic activation of the pyrazinone ring in I and subsequent rearrangement leading to two novel dihydro-imidazole and imidazolidine derivatives. The structures of these metabolites and their mechanism of formation were elucidated by additional use of two 13C single labels in the pyrazinone ring of I in combination with mass spectrometry and NMR techniques. The metabolite structures described here illustrate the rich metabolic chemistry of the amino-pyrazinone heterocycle.

MeSH terms

  • Animals
  • Bile / chemistry
  • Bile / metabolism
  • Biotransformation
  • Carbon Isotopes / metabolism
  • Fibrinolytic Agents / analysis
  • Fibrinolytic Agents / chemistry
  • Fibrinolytic Agents / metabolism*
  • Imidazoles / analysis
  • Imidazoles / chemistry
  • Imidazoles / metabolism*
  • Magnetic Resonance Spectroscopy / methods
  • Male
  • Pyrazines / analysis
  • Pyrazines / chemistry
  • Pyrazines / metabolism*
  • Rats
  • Rats, Sprague-Dawley
  • Spectrometry, Mass, Secondary Ion / methods

Substances

  • Carbon Isotopes
  • Fibrinolytic Agents
  • Imidazoles
  • Pyrazines