A multivalent approach to the design and discovery of orally efficacious 5-HT4 receptor agonists

J Med Chem. 2009 Sep 10;52(17):5330-43. doi: 10.1021/jm900881j.

Abstract

5-HT(4) receptor agonists such as tegaserod have demonstrated efficacy in the treatment of constipation predominant irritable bowel syndrome (IBS-C), a highly prevalent disorder characterized by chronic constipation and impairment of intestinal propulsion, abdominal bloating, and pain. The 5-HT(4) receptor binding site can accommodate functionally and sterically diverse groups attached to the amine nitrogen atom of common ligands, occupying what may be termed a "secondary" binding site. Using a multivalent approach to lead discovery, we have investigated how varying the position and nature of the secondary binding group can be used as a strategy to achieve the desired 5-HT(4) agonist pharmacological profile. During this study, we discovered the ability of amine-based secondary binding groups to impart exceptional gains in the binding affinity, selectivity, and functional potency of 5-HT(4) agonists. Optimization of the leads generated by this approach afforded compound 26, a selective, orally efficacious 5-HT(4) agonist for the potential treatment of gastrointestinal motility-related disorders.

MeSH terms

  • Administration, Oral
  • Animals
  • Binding Sites
  • Biological Availability
  • Cell Line
  • Dogs
  • Drug Design*
  • Gastrointestinal Diseases / drug therapy*
  • Humans
  • Male
  • Movement / drug effects
  • Piperazines / administration & dosage
  • Piperazines / chemical synthesis
  • Piperazines / pharmacokinetics
  • Piperazines / pharmacology
  • Rats
  • Rats, Sprague-Dawley
  • Receptors, Serotonin, 5-HT4 / metabolism
  • Serotonin 5-HT4 Receptor Agonists*
  • Substrate Specificity

Substances

  • Piperazines
  • Serotonin 5-HT4 Receptor Agonists
  • Receptors, Serotonin, 5-HT4