Optimization of the in vitro and in vivo properties of a novel series of 2,4,5-trisubstituted imidazoles as potent cholecystokinin-2 (CCK2) antagonists

J Med Chem. 2005 Nov 3;48(22):6803-12. doi: 10.1021/jm0490686.

Abstract

The systematic optimization of the structure of a novel 2,4,5-trisubstituted imidazole-based cholecystokinin-2 (CCK(2)) receptor antagonist afforded analogues with nanomolar receptor affinity. These compounds were now comparable in their potency to the bicyclic heteroaromatic-based compounds 5 (JB93182) and 6 (JB95008), from which the initial examples were designed using a field-point based molecular modeling approach. They were also orally active as judged by their inhibition of pentagastrin stimulated acid secretion in conscious dogs, in contrast to the bicyclic heteroaromatic-based compounds, which were ineffective because of biliary elimination. Increasing the hydrophilicity through replacement of a particular methylene group with an ether oxygen, as in 3-{[5-(adamantan-1-yloxymethyl)-2-cyclohexyl-1H-imidazole-4-carbonyl]amino}benzoic acid (53), had little effect on the receptor affinity but significantly increased the oral potency. Comparison of the plasma pharmacokinetics and the inhibition of pentagastrin-stimulated acid output following bolus intraduodenal administration of both 53 and 6 indicated that 53 was well absorbed, had a longer half-life, and was not subject to the elimination pathways of the earlier series.

MeSH terms

  • Administration, Oral
  • Animals
  • Biological Availability
  • Cerebral Cortex / metabolism
  • Dogs
  • Female
  • Gastric Acid / metabolism
  • Imidazoles / chemical synthesis*
  • Imidazoles / chemistry
  • Imidazoles / pharmacology
  • In Vitro Techniques
  • Infusions, Intravenous
  • Mice
  • Models, Molecular
  • Pentagastrin / administration & dosage
  • Pentagastrin / pharmacology
  • Pyrroles / chemical synthesis*
  • Pyrroles / chemistry
  • Pyrroles / pharmacology
  • Quantitative Structure-Activity Relationship
  • Radioligand Assay
  • Receptor, Cholecystokinin B / antagonists & inhibitors*

Substances

  • Imidazoles
  • Pyrroles
  • Receptor, Cholecystokinin B
  • Pentagastrin