Synthesis and pharmacological characterization of C4-disubstituted analogs of 1S,2S,5R,6S-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate: identification of a potent, selective metabotropic glutamate receptor agonist and determination of agonist-bound human mGlu2 and mGlu3 amino terminal domain structures

J Med Chem. 2015 Feb 26;58(4):1776-94. doi: 10.1021/jm501612y. Epub 2015 Feb 5.

Abstract

As part of our ongoing research to identify novel agents acting at metabotropic glutamate 2 (mGlu2) and 3 (mGlu3) receptors, we have previously reported the identification of the C4α-methyl analog of mGlu2/3 receptor agonist 1 (LY354740). This molecule, 1S,2S,4R,5R,6S-2-amino-4-methylbicyclo[3.1.0]hexane-2,6-dicarboxylate 2 (LY541850), exhibited an unexpected mGlu2 agonist/mGlu3 antagonist pharmacological profile, whereas the C4β-methyl diastereomer (3) possessed dual mGlu2/3 receptor agonist activity. We have now further explored this structure-activity relationship through the preparation of cyclic and acyclic C4-disubstituted analogs of 1, leading to the identification of C4-spirocyclopropane 5 (LY2934747), a novel, potent, and systemically bioavailable mGlu2/3 receptor agonist which exhibits both antipsychotic and analgesic properties in vivo. In addition, through the combined use of protein-ligand X-ray crystallography employing recombinant human mGlu2/3 receptor amino terminal domains, molecular modeling, and site-directed mutagenesis, a molecular basis for the observed pharmacological profile of compound 2 is proposed.

MeSH terms

  • Animals
  • Bridged Bicyclo Compounds / chemistry
  • Bridged Bicyclo Compounds / metabolism
  • Bridged Bicyclo Compounds / pharmacology*
  • Crystallography, X-Ray
  • Humans
  • Male
  • Models, Molecular
  • Protein Structure, Tertiary
  • Rats
  • Rats, Sprague-Dawley
  • Receptors, Metabotropic Glutamate / agonists*
  • Receptors, Metabotropic Glutamate / chemistry
  • Receptors, Metabotropic Glutamate / genetics
  • Spiro Compounds / chemistry
  • Spiro Compounds / metabolism
  • Spiro Compounds / pharmacology*

Substances

  • 2-aminospiro(bicyclo(3.1.0)hexane-4,1'-cyclopropane)-2,6-dicarboxylic acid
  • Bridged Bicyclo Compounds
  • Receptors, Metabotropic Glutamate
  • Spiro Compounds
  • metabotropic glutamate receptor 2
  • metabotropic glutamate receptor 3