Design of substituted imidazolidinylpiperidinylbenzoic acids as chemokine receptor 5 antagonists: potent inhibitors of R5 HIV-1 replication

J Med Chem. 2013 Oct 24;56(20):8049-65. doi: 10.1021/jm401101p. Epub 2013 Oct 3.

Abstract

The redesign of the previously reported thiophene-3-yl-methyl urea series, as a result of potential cardiotoxicity, was successfully accomplished, resulting in the identification of a novel potent series of CCR5 antagonists containing the imidazolidinylpiperidinyl scaffold. The main redesign criteria were to reduce the number of rotatable bonds and to maintain an acceptable lipophilicity to mitigate hERG inhibition. The structure-activity relationship (SAR) that was developed was used to identify compounds with the best pharmacological profile to inhibit HIV-1. As a result, five advanced compounds, 6d, 6e, 6i, 6h, and 6k, were further evaluated for receptor selectivity, antiviral activity against CCR5 using (R5) HIV-1 clinical isolates, and in vitro and in vivo safety. On the basis of these results, 6d and 6h were selected for further development.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Anti-HIV Agents / chemical synthesis
  • Anti-HIV Agents / chemistry
  • Anti-HIV Agents / pharmacology*
  • Benzoates / chemical synthesis
  • Benzoates / chemistry
  • Benzoates / pharmacology*
  • CCR5 Receptor Antagonists*
  • CHO Cells
  • Cell Survival / drug effects
  • Cells, Cultured
  • Cricetinae
  • Cricetulus
  • Drug Design
  • HEK293 Cells
  • HIV-1 / drug effects
  • HIV-1 / physiology
  • Host-Pathogen Interactions / drug effects
  • Humans
  • Imidazoles / chemical synthesis
  • Imidazoles / chemistry
  • Imidazoles / pharmacology
  • Imidazolidines / chemistry
  • Leukocytes, Mononuclear / cytology
  • Leukocytes, Mononuclear / drug effects
  • Leukocytes, Mononuclear / virology
  • Models, Chemical
  • Molecular Structure
  • Piperidines / chemistry
  • Receptors, CCR5 / genetics
  • Receptors, CCR5 / metabolism
  • Structure-Activity Relationship
  • Virus Replication / drug effects*

Substances

  • Anti-HIV Agents
  • Benzoates
  • CCR5 Receptor Antagonists
  • Imidazoles
  • Imidazolidines
  • Piperidines
  • Receptors, CCR5