Optical isomers of rocastine and close analogues: synthesis and H1 antihistaminic activity of its enantiomers and their structural relationship to the classical antihistamines

J Med Chem. 1991 Apr;34(4):1314-28. doi: 10.1021/jm00108a012.

Abstract

The enantiomers of 2-[2-(dimethylamino)ethyl]-3,4-dihydro-4-methylpyrido[3,2-f]-1,4- oxazapine-5(2H)-thione (rocastine) and two of its more potent analogues were prepared with an enantiomeric purity of greater than 99.9%. The antihistaminic activity of these compounds was assessed by their ability to block histamine-induced lethality in guinea pigs and to inhibit [3H]mepyramine binding to guinea pig cortex. In this series, compounds having the R configuration at the 2-position are at least 300 times more potent than the S isomers. Conformational analysis and molecular modeling suggest that rocastine can adopt a conformation in which the pyridine ring, ether oxygen, and protonated amine functions are positioned similarly to the corresponding elements of the probable binding conformers of some of the more classical antihistamines. This conformation, boatlike in the oxazepine ring with the side chain quasi-equatorial and folded back toward the ring, is the likely binding conformer at the histamine H1 receptor, and the available structure-activity relationship data is consistent with this interpretation.

Publication types

  • Comparative Study

MeSH terms

  • Animals
  • Binding, Competitive
  • Cerebral Cortex / metabolism
  • Drug Design
  • Female
  • Guinea Pigs
  • Histamine / toxicity
  • Histamine H1 Antagonists / chemical synthesis*
  • Histamine H1 Antagonists / chemistry
  • Isomerism
  • Models, Molecular
  • Molecular Conformation
  • Molecular Structure
  • Oxazepines / chemical synthesis*
  • Oxazepines / chemistry*
  • Oxazepines / pharmacology
  • Pyrilamine / metabolism
  • Receptors, Histamine H1 / drug effects
  • Receptors, Histamine H1 / metabolism
  • Structure-Activity Relationship

Substances

  • Histamine H1 Antagonists
  • Oxazepines
  • Receptors, Histamine H1
  • rocastine
  • Histamine
  • Pyrilamine