Discovery and Preclinical Characterization of 3-((4-(4-Chlorophenyl)-7-fluoroquinoline-3-yl)sulfonyl)benzonitrile, a Novel Non-acetylenic Metabotropic Glutamate Receptor 5 (mGluR5) Negative Allosteric Modulator for Psychiatric Indications

J Med Chem. 2017 Mar 23;60(6):2470-2484. doi: 10.1021/acs.jmedchem.6b01858. Epub 2017 Mar 1.

Abstract

Negative allosteric modulators (NAM) of metabotropic glutamate receptor 5 (mGluR5) have been implicated as a potential pharmacotherapy for a number of psychiatric diseases, including anxiety and depression. Most of the mGluR5 NAM clinical candidates can be characterized by the central acetylenic moiety that connects the terminal pharmacophores. Identification of a sulfoquinoline hit via high throughput screening (HTS) followed by optimization provided a 4-phenyl-3-aryl-sulfoquinoline lead compound with the minimal pharmacophore. Optimization of the core and aryl appendages was performed by scanning and matrix libraries synthesized by the multiple parallel synthesis approach. Biological evaluation of matrix libraries provided a number of potent, metabolically stable, and in vivo active compounds. One of these compounds, 25 showed high efficacy and safety in preclinical in vivo models; this allowed its nomination as a novel, nonacetylenic mGluR5 NAM clinical candidate. Compound 25 was advanced to first-in-man trials for the treatment of psychiatric conditions.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Allosteric Regulation / drug effects
  • Animals
  • Anti-Anxiety Agents / chemistry*
  • Anti-Anxiety Agents / pharmacology*
  • Anti-Anxiety Agents / therapeutic use
  • Dogs
  • Female
  • Halogenation
  • Humans
  • Macaca fascicularis
  • Male
  • Maze Learning / drug effects
  • Molecular Docking Simulation
  • Nitriles / chemistry*
  • Nitriles / pharmacology*
  • Nitriles / therapeutic use
  • Quinolines / chemistry*
  • Quinolines / pharmacology*
  • Quinolines / therapeutic use
  • Rats
  • Receptor, Metabotropic Glutamate 5 / metabolism*

Substances

  • Anti-Anxiety Agents
  • Nitriles
  • Quinolines
  • Receptor, Metabotropic Glutamate 5
  • benzonitrile