P3-P4 ureas and reverse carbamates as potent HCV NS3 protease inhibitors: Effective transposition of the P4 hydrogen bond donor

Bioorg Med Chem Lett. 2018 Jun 1;28(10):1853-1859. doi: 10.1016/j.bmcl.2018.04.009. Epub 2018 Apr 5.

Abstract

A series of tripeptidic acylsulfonamide inhibitors of HCV NS3 protease were prepared that explored structure-activity relationships (SARs) at the P4 position, and their in vitro and in vivo properties were evaluated. Enhanced potency was observed in a series of P4 ureas; however, the PK profiles of these analogues were less than optimal. In an effort to overcome the PK shortcomings, modifications to the P3-P4 junction were made. This included a strategy in which one of the two urea N-H groups was either N-methylated or replaced with an oxygen atom. The former approach provided a series of regioisomeric N-methylated ureas while the latter gave rise to P4 reverse carbamates, both of which retained potent NS3 inhibitory properties while relying upon an alternative H-bond donor topology. Details of the SARs and PK profiles of these analogues are provided.

Keywords: HCV NS3; Hepatitis C; Inhibitors; Protease.

MeSH terms

  • Animals
  • Antiviral Agents / chemistry*
  • Antiviral Agents / pharmacokinetics
  • Antiviral Agents / pharmacology
  • Binding Sites
  • Carbamates / chemistry*
  • Half-Life
  • Hepacivirus / drug effects
  • Hepacivirus / enzymology
  • Humans
  • Hydrogen Bonding
  • Liver / metabolism
  • Molecular Dynamics Simulation
  • Protease Inhibitors / chemistry*
  • Protease Inhibitors / pharmacokinetics
  • Protease Inhibitors / pharmacology
  • Protein Structure, Tertiary
  • Rats
  • Structure-Activity Relationship
  • Urea / chemistry*
  • Viral Nonstructural Proteins / antagonists & inhibitors*
  • Viral Nonstructural Proteins / metabolism

Substances

  • Antiviral Agents
  • Carbamates
  • NS3 protein, hepatitis C virus
  • Protease Inhibitors
  • Viral Nonstructural Proteins
  • Urea