Benzimidazole derivatives. 4. The recognition of the voluminous substituent attached to the basic amino group of 5-HT4 receptor antagonists

J Comput Aided Mol Des. 2003 Aug;17(8):515-24. doi: 10.1023/b:jcam.0000004601.34056.c1.

Abstract

We report a structure-affinity analysis of an important element in the pharmacophore model for the recognition of 5-HT4 receptor antagonists: the voluminous substituent attached to the basic nitrogen of the ligand. We have designed, synthesized and pharmacologically evaluated a series of benzimidazole derivatives 1 containing a common molecular skeleton formed by N-[(4-piperidyl)methyl]-6-chlorobenzimidazole-4-carboxamide and four different substituents (R = butyl, 2-[(methylsulfonyl)amino]ethyl, 5-[(phenylacetyl)amino]pentyl, and 5-[(benzylsulfonyl)amino]pentyl). These compounds possess binding affinities in the nM range (Ki = 0.11-1.50 nM). Moreover, a ligand that contains a hydrogen atom attached to the basic nitrogen (R = H; Ki = 150 nM) is used as a control for structure-affinity relationships.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Amino Acid Sequence
  • Animals
  • Benzimidazoles / chemical synthesis
  • Benzimidazoles / chemistry*
  • Benzimidazoles / pharmacology*
  • Conserved Sequence
  • Drug Design
  • Male
  • Models, Molecular
  • Molecular Sequence Data
  • Normal Distribution
  • Protein Conformation
  • Rats
  • Rats, Sprague-Dawley
  • Receptors, Serotonin, 5-HT4 / chemistry
  • Receptors, Serotonin, 5-HT4 / drug effects
  • Receptors, Serotonin, 5-HT4 / physiology*
  • Serotonin 5-HT4 Receptor Antagonists*
  • Serotonin Antagonists / chemical synthesis
  • Serotonin Antagonists / chemistry*
  • Serotonin Antagonists / pharmacology
  • Structure-Activity Relationship

Substances

  • Benzimidazoles
  • Serotonin 5-HT4 Receptor Antagonists
  • Serotonin Antagonists
  • Receptors, Serotonin, 5-HT4