Synthesis and in silico biological activity evaluation of new N-substituted pyrazolo-oxazin-2-one systems

Bioorg Med Chem. 2008 Mar 15;16(6):3059-66. doi: 10.1016/j.bmc.2007.12.033. Epub 2007 Dec 23.


Cyclisation of pyrazolo-beta-enaminones 3 readily obtained from 4-aceto acetyl pyrazol 2 with triphosgene led to the formation of N-substituted pyrazolo-1,3-oxazin-2-ones 4 in good yields. Estimation of pharmacotherapeutic potential, possible molecule mechanisms of action, toxic/side effects and interaction with drug-metabolizing enzymes were made for synthesised compounds on the basis of prediction of activity spectra for substances (PASS) prediction results and their analysis by PharmaExpert software. COX inhibition predicted by PASS was confirmed by experimental evaluation.

MeSH terms

  • Animals
  • Cyclooxygenase Inhibitors / chemistry*
  • Humans
  • Prostaglandin-Endoperoxide Synthases / chemistry*
  • Pyrazoles / chemical synthesis
  • Pyrazoles / chemistry*
  • Software
  • Structure-Activity Relationship


  • Cyclooxygenase Inhibitors
  • Pyrazoles
  • pyrazole
  • Prostaglandin-Endoperoxide Synthases