Identification of neuropeptide S antagonists: structure-activity relationship studies, X-ray crystallography, and in vivo evaluation

ACS Chem Neurosci. 2014 Aug 20;5(8):731-44. doi: 10.1021/cn500113c. Epub 2014 Jul 11.

Abstract

Modulation of the neuropeptide S (NPS) system has been linked to a variety of CNS disorders such as panic disorder, anxiety, sleeping disorders, asthma, obesity, PTSD, and substance abuse. In this study, a series of diphenyltetrahydro-1H-oxazolo[3,4-α]pyrazin-3(5H)-ones were synthesized and evaluated for antagonist activity at the neuropeptide S receptor. The absolute configuration was determined by chiral resolution of the key synthetic intermediate, followed by analysis of one of the individual enantiomers by X-ray crystallography. The R isomer was then converted to a biologically active compound (34) that had a Ke of 36 nM. The most potent compound displayed enhanced aqueous solubility compared with the prototypical antagonist SHA-68 and demonstrated favorable pharmacokinetic properties for behavioral assessment. In vivo analysis in mice indicated a significant blockade of NPS induced locomotor activity at an ip dose of 50 mg/kg. This suggests that analogs having improved drug-like properties will facilitate more detailed studies of the neuropeptide S receptor system.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Animals
  • CHO Cells
  • Cricetulus
  • Crystallography, X-Ray
  • Humans
  • Hydrophobic and Hydrophilic Interactions
  • Isomerism
  • Male
  • Mice, Inbred C57BL
  • Molecular Structure
  • Motor Activity / drug effects
  • Motor Activity / physiology
  • Neuropeptides / antagonists & inhibitors*
  • Neuropeptides / metabolism
  • Neurotransmitter Agents / chemical synthesis
  • Neurotransmitter Agents / chemistry*
  • Neurotransmitter Agents / pharmacology*
  • Oxazolidinones / chemistry
  • Oxazolidinones / pharmacology
  • Pyrazines / chemistry
  • Pyrazines / pharmacology
  • Receptors, Neuropeptide / antagonists & inhibitors*
  • Receptors, Neuropeptide / genetics
  • Receptors, Neuropeptide / metabolism
  • Solubility
  • Structure-Activity Relationship
  • Water / chemistry

Substances

  • 3-oxo-1,1-diphenyltetrahydrooxazolo(3,4-a)pyrazine-7-carboxylic acid 4-fluorobenzylamide
  • Neuropeptides
  • Neurotransmitter Agents
  • Oxazolidinones
  • Pyrazines
  • Receptors, Neuropeptide
  • neuropeptide S, mouse
  • Water