Benzoheterocyclic Oxime Carbamates Active against Mycobacterium tuberculosis: Synthesis, Structure-Activity Relationship, Metabolism, and Biology Triaging

J Med Chem. 2021 Jul 8;64(13):9444-9457. doi: 10.1021/acs.jmedchem.1c00707. Epub 2021 Jun 17.

Abstract

Screening of a library of small polar molecules against Mycobacterium tuberculosis (Mtb) led to the identification of a potent benzoheterocyclic oxime carbamate hit series. This series was subjected to medicinal chemistry progression underpinned by structure-activity relationship studies toward identifying a compound for proof-of-concept studies and defining a lead optimization strategy. Carbamate and free oxime frontrunner compounds with good stability in liver microsomes and no hERG channel inhibition liability were identified and evaluated in vivo for pharmacokinetic properties. Mtb-mediated permeation and metabolism studies revealed that the carbamates were acting as prodrugs. Toward mechanism of action elucidation, selected compounds were tested in biology triage assays to assess their activity against known promiscuous targets. Taken together, these data suggest a novel yet unknown mode of action for these antitubercular hits.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Antitubercular Agents / chemistry
  • Antitubercular Agents / metabolism
  • Antitubercular Agents / pharmacology*
  • Carbamates / chemistry
  • Carbamates / metabolism
  • Carbamates / pharmacology*
  • Dose-Response Relationship, Drug
  • Heterocyclic Compounds / chemistry
  • Heterocyclic Compounds / metabolism
  • Heterocyclic Compounds / pharmacology*
  • Microbial Sensitivity Tests
  • Molecular Structure
  • Mycobacterium tuberculosis / drug effects*
  • Mycobacterium tuberculosis / metabolism
  • Oximes / chemistry
  • Oximes / metabolism
  • Oximes / pharmacology*
  • Structure-Activity Relationship

Substances

  • Antitubercular Agents
  • Carbamates
  • Heterocyclic Compounds
  • Oximes