Orally active CCR5 antagonists as anti-HIV-1 agents: synthesis and biological activity of 1-benzothiepine 1,1-dioxide and 1-benzazepine derivatives containing a tertiary amine moiety

Chem Pharm Bull (Tokyo). 2004 May;52(5):577-90. doi: 10.1248/cpb.52.577.

Abstract

The search for orally active CCR5 antagonists was performed by chemical modification of the 1-benzothiepine 1,1-dioxide 3 and 1-benzazepine 4 lead compounds containing a tertiary amine moiety. Replacement of methyl group with a 2-(C(2-4) alkoxy)ethoxy group at the 4-position on the 7-phenyl group of the 1-benzothiepine ring resulted in both enhanced activity and significant improvement in the pharmacokinetic properties upon oral administration in rats. Introduction of C(2-4) alkyl, phenyl or (hetero)arylmethyl groups as the 1-substituent on the 1-benzazepine ring together with the 2-(butoxy)ethoxy group led to further increase of activity. Among the 1-benzazepine derivatives, the isobutyl (6i), benzyl (6o) or 1-methylpyrazol-4-ylmethyl (6s) compounds were found to exhibit highly potent inhibitory effects, equivalent to the injectable CCR5 antagonist 1, in the HIV-1 envelope-mediated membrane fusion assay. In particular, compound 6s showed the most potent CCR5 antagonistic activity (IC(50)=2.7 nM) and inhibitory effect (IC(50)=1.2 nM) on membrane fusion, together with good pharmacokinetic properties in rats. The synthesis of 1-benzothiepine 1,1-dioxide and 1-benzazepine derivatives and their biological activity are described.

MeSH terms

  • Administration, Oral
  • Amines / administration & dosage
  • Amines / chemical synthesis
  • Amines / metabolism
  • Animals
  • Anti-HIV Agents / administration & dosage
  • Anti-HIV Agents / chemical synthesis*
  • Anti-HIV Agents / metabolism
  • Benzazepines / administration & dosage
  • Benzazepines / chemical synthesis*
  • Benzazepines / metabolism
  • Benzothiepins / administration & dosage
  • Benzothiepins / chemical synthesis*
  • Benzothiepins / metabolism
  • CCR5 Receptor Antagonists*
  • CHO Cells
  • COS Cells
  • Chlorocebus aethiops
  • Cricetinae
  • HIV-1 / drug effects*
  • Humans
  • Male
  • Rats
  • Rats, Sprague-Dawley
  • Receptors, CCR5 / metabolism

Substances

  • Amines
  • Anti-HIV Agents
  • Benzazepines
  • Benzothiepins
  • CCR5 Receptor Antagonists
  • Receptors, CCR5