Inhibitors of human immunodeficiency virus type 1 (HIV-1) attachment. 12. Structure-activity relationships associated with 4-fluoro-6-azaindole derivatives leading to the identification of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-[1,2,3]triazol-1-yl-1h-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (BMS-585248)

J Med Chem. 2013 Feb 28;56(4):1656-69. doi: 10.1021/jm3016377. Epub 2013 Feb 7.

Abstract

A series of highly potent HIV-1 attachment inhibitors with 4-fluoro-6-azaindole core heterocycles that target the viral envelope protein gp120 has been prepared. Substitution in the 7-position of the azaindole core with amides (12a,b), C-linked heterocycles (12c-l), and N-linked heterocycles (12m-u) provided compounds with subnanomolar potency in a pseudotype infectivity assay and good pharmacokinetic profiles in vivo. A predictive model was developed from the initial SAR in which the potency of the analogues correlated with the ability of the substituent in the 7-position of the azaindole to adopt a coplanar conformation by either forming internal hydrogen bonds or avoiding repulsive substitution patterns. 1-(4-Benzoylpiperazin-1-yl)-2-(4-fluoro-7-[1,2,3]triazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (BMS-585248, 12m) exhibited much improved in vitro potency and pharmacokinetic properties than the previous clinical candidate BMS-488043 (1). The predicted low clearance in humans, modest protein binding, and good potency in the presence of 40% human serum for 12m led to its selection for human clinical studies.

MeSH terms

  • Animals
  • Anti-HIV Agents / chemical synthesis*
  • Anti-HIV Agents / pharmacokinetics
  • Anti-HIV Agents / pharmacology
  • Caco-2 Cells
  • Cell Membrane Permeability
  • Crystallography, X-Ray
  • HIV-1 / drug effects*
  • HIV-1 / physiology
  • Humans
  • Indoles / chemical synthesis*
  • Indoles / pharmacokinetics
  • Indoles / pharmacology
  • Microsomes, Liver / metabolism
  • Piperazines / chemical synthesis*
  • Piperazines / pharmacokinetics
  • Piperazines / pharmacology
  • Pyridines / chemical synthesis*
  • Pyridines / pharmacokinetics
  • Pyridines / pharmacology
  • Pyrroles / chemical synthesis*
  • Pyrroles / pharmacokinetics
  • Pyrroles / pharmacology
  • Quantum Theory
  • Rats
  • Structure-Activity Relationship
  • Triazines / chemical synthesis*
  • Triazines / pharmacokinetics
  • Triazines / pharmacology
  • Triazoles / chemical synthesis*
  • Triazoles / pharmacokinetics
  • Triazoles / pharmacology
  • Virus Attachment / drug effects

Substances

  • 1-(4-benzoyl-piperazin-1-yl)-2-(4-fluoro-7-(1,2,3)triazol-1-yl-1H-pyrrolo(2,3-c)pyridin-3-yl)-ethane-1,2-dione
  • Anti-HIV Agents
  • Indoles
  • Piperazines
  • Pyridines
  • Pyrroles
  • Triazines
  • Triazoles