From rigid cyclic templates to conformationally stabilized acyclic scaffolds. Part I: the discovery of CCR3 antagonist development candidate BMS-639623 with picomolar inhibition potency against eosinophil chemotaxis

Bioorg Med Chem Lett. 2008 Jan 15;18(2):576-85. doi: 10.1016/j.bmcl.2007.11.067. Epub 2007 Nov 22.

Abstract

Conformational analysis of trans-1,2-disubstituted cyclohexane CCR3 antagonist 2 revealed that the cyclohexane linker could be replaced by an acyclic syn-alpha-methyl-beta-hydroxypropyl linker. Synthesis and biological evaluation of mono- and disubstituted propyl linkers support this conformational correlation. It was also found that the alpha-methyl group to the urea lowered protein binding and that the beta-hydroxyl group lowered affinity for CYP2D6. Ab initio calculations show that the alpha-methyl group governs the spatial orientation of three key functionalities within the molecule. alpha-Methyl-beta-hydroxypropyl urea 31 with a chemotaxis IC(50)=38 pM for eosinophils was chosen to enter clinical development for the treatment of asthma.

MeSH terms

  • Administration, Oral
  • Animals
  • Chemotaxis, Leukocyte / drug effects*
  • Cytochrome P-450 Enzyme Inhibitors
  • Dogs
  • Eosinophils / cytology
  • Eosinophils / drug effects*
  • Hydrogen Bonding
  • Mice
  • Molecular Conformation
  • Piperidines / chemistry
  • Piperidines / pharmacokinetics
  • Piperidines / pharmacology*
  • Rats
  • Receptors, CCR3 / antagonists & inhibitors*
  • Structure-Activity Relationship
  • Urea / analogs & derivatives*
  • Urea / chemistry
  • Urea / pharmacokinetics
  • Urea / pharmacology

Substances

  • BMS-639623
  • Ccr3 protein, mouse
  • Ccr3 protein, rat
  • Cytochrome P-450 Enzyme Inhibitors
  • Piperidines
  • Receptors, CCR3
  • Urea