Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria

J Med Chem. 2020 Jan 9;63(1):66-87. doi: 10.1021/acs.jmedchem.9b01604. Epub 2019 Dec 24.

Abstract

UDP-3-O-((R)-3-hydroxymyristoyl)-N-glucosamine deacetylase (LpxC) is as an attractive target for the discovery and development of novel antibacterial drugs to address the critical medical need created by multidrug resistant Gram-negative bacteria. By using a scaffold hopping approach on a known family of methylsulfone hydroxamate LpxC inhibitors, several hit series eliciting potent antibacterial activities against Enterobacteriaceae and Pseudomonas aeruginosa were identified. Subsequent hit-to-lead optimization, using cocrystal structures of inhibitors bound to Pseudomonas aeruginosa LpxC as guides, resulted in the discovery of multiple chemical series based on (i) isoindolin-1-ones, (ii) 4,5-dihydro-6H-thieno[2,3-c]pyrrol-6-ones, and (iii) 1,2-dihydro-3H-pyrrolo[1,2-c]imidazole-3-ones. Synthetic methods, antibacterial activities and relative binding affinities, as well as physicochemical properties that allowed compound prioritization are presented. Finally, in vivo properties of lead molecules which belong to the most promising pyrrolo-imidazolone series, such as 18d, are discussed.

MeSH terms

  • Amidohydrolases / antagonists & inhibitors*
  • Animals
  • Anti-Bacterial Agents / chemical synthesis
  • Anti-Bacterial Agents / pharmacokinetics
  • Anti-Bacterial Agents / therapeutic use*
  • Enzyme Inhibitors / chemical synthesis
  • Enzyme Inhibitors / pharmacokinetics
  • Enzyme Inhibitors / therapeutic use*
  • Escherichia coli / drug effects
  • Escherichia coli Infections / drug therapy*
  • Female
  • Gram-Negative Bacteria / drug effects*
  • Hydroxamic Acids / chemical synthesis
  • Hydroxamic Acids / pharmacokinetics
  • Hydroxamic Acids / therapeutic use*
  • Klebsiella pneumoniae / drug effects
  • Mice, Inbred ICR
  • Microbial Sensitivity Tests
  • Pseudomonas aeruginosa / drug effects
  • Pseudomonas aeruginosa / enzymology
  • Pyrroles / chemical synthesis
  • Pyrroles / pharmacokinetics
  • Pyrroles / therapeutic use

Substances

  • Anti-Bacterial Agents
  • Enzyme Inhibitors
  • Hydroxamic Acids
  • Pyrroles
  • Amidohydrolases
  • UDP-3-O-acyl-N-acetylglucosamine deacetylase