Reductions in log P improved protein binding and clearance predictions enabling the prospective design of cannabinoid receptor (CB1) antagonists with desired pharmacokinetic properties

J Med Chem. 2013 Dec 12;56(23):9586-600. doi: 10.1021/jm4010835. Epub 2013 Nov 20.

Abstract

Several strategies have been employed to reduce the long in vivo half-life of our lead CB1 antagonist, triazolopyridazinone 3, to differentiate the pharmacokinetic profile versus the lead clinical compounds. An in vitro and in vivo clearance data set revealed a lack of correlation; however, when compounds with <5% free fraction were excluded, a more predictable correlation was observed. Compounds with log P between 3 and 4 were likely to have significant free fraction, so we designed compounds in this range to give more predictable clearance values. This strategy produced compounds with desirable in vivo half-lives, ultimately leading to the discovery of compound 46. The progression of compound 46 was halted due to the contemporaneous marketing and clinical withdrawal of other centrally acting CB1 antagonists; however, the design strategy successfully delivered a potent CB1 antagonist with the desired pharmacokinetic properties and a clean off-target profile.

MeSH terms

  • Animals
  • Cytochrome P-450 Enzyme System / metabolism
  • Drug Discovery
  • Half-Life
  • Protein Binding
  • Pyridazines / chemistry
  • Pyridazines / pharmacokinetics*
  • Rats
  • Receptor, Cannabinoid, CB1 / antagonists & inhibitors*
  • Structure-Activity Relationship
  • Triazoles / chemistry
  • Triazoles / pharmacokinetics*

Substances

  • Pyridazines
  • Receptor, Cannabinoid, CB1
  • Triazoles
  • Cytochrome P-450 Enzyme System