QSAR analysis of indazole estrogens as selective beta-estrogen receptor ligands: rationalization of physicochemical properties

Med Chem. 2007 Jul;3(4):347-53. doi: 10.2174/157340607781024384.

Abstract

Quantification of structure activity relationships was performed on a series of indazole estrogen analogs, for their relative beta estrogenic receptor agonist activity, in order to understand the essential structural requirements for selectivity of indazole estrogen analogs for beta-estrogenic receptor over alpha-estrogenic receptor. The de novo and Hansch approach suggested that the 3(rd) position of indazole nucleus (R(1)) is decisive for the selectivity of molecules towards beta-estrogenic receptor over alpha-estrogenic receptor. The study also depicted that the substitution of polar group at R(1) position might prove helpful in the beta-estrogenic receptor selectivity (ER(beta/alpha )).

MeSH terms

  • Chemical Phenomena
  • Chemistry, Physical
  • Estrogen Receptor beta / agonists
  • Estrogen Receptor beta / metabolism*
  • Estrogens / chemistry*
  • Estrogens / metabolism*
  • Indazoles / chemistry*
  • Ligands
  • Molecular Structure
  • Quantitative Structure-Activity Relationship*
  • Sensitivity and Specificity

Substances

  • Estrogen Receptor beta
  • Estrogens
  • Indazoles
  • Ligands