Discovery of Novel 1-Cyclopentenyl-3-phenylureas as Selective, Brain Penetrant, and Orally Bioavailable CXCR2 Antagonists

J Med Chem. 2018 Mar 22;61(6):2518-2532. doi: 10.1021/acs.jmedchem.7b01854. Epub 2018 Feb 28.

Abstract

CXCR2 has emerged as a therapeutic target for not only peripheral inflammatory diseases but also neurological abnormalities in the central nervous system (CNS). Herein, we describe the discovery of a novel 1-cyclopentenyl-3-phenylurea series as potent and CNS penetrant CXCR2 antagonists. Extensive SAR studies, wherein molecules' property forecast index (PFI) was carefully optimized for overall balanced developability profiles, led to the discovery of the advanced lead compound 68 with a desirable PFI. Compound 68 demonstrated good in vitro pharmacology with excellent selectivity over CXCR1 and other chemokine receptors. Rat and dog pharmacokinetics (PK) revealed good oral bioavailability, high oral exposure, and desirable elimination half-life of the compound in both species. In addition, the compound demonstrated dose-dependent efficacy in the in vivo pharmacology neutrophil infiltration "air pouch" model in rodents after oral administration. Further, compound 68 is a CNS penetrant molecule with high unbound fraction in brain tissue.

MeSH terms

  • Animals
  • Biological Availability
  • Brain / metabolism*
  • CD11b Antigen / biosynthesis
  • Crystallography, X-Ray
  • Dogs
  • Dose-Response Relationship, Drug
  • Half-Life
  • Humans
  • Madin Darby Canine Kidney Cells
  • Male
  • Mice
  • Mice, Inbred C57BL
  • Models, Molecular
  • Neutrophil Infiltration / drug effects
  • Phenylurea Compounds / chemical synthesis*
  • Phenylurea Compounds / pharmacokinetics
  • Phenylurea Compounds / pharmacology*
  • Rats
  • Receptors, Interleukin-8B / antagonists & inhibitors*
  • Structure-Activity Relationship

Substances

  • CD11b Antigen
  • CXCR2 protein, human
  • Phenylurea Compounds
  • Receptors, Interleukin-8B