Monoaryl-substituted salicylaldoximes as ligands for estrogen receptor beta

J Med Chem. 2008 Mar 13;51(5):1344-51. doi: 10.1021/jm701396g. Epub 2008 Feb 13.

Abstract

Salicylaldoximes possess a hydrogen-bonded pseudocyclic A' ring in place of the typical phenolic A ring that is characteristic of most estrogen receptor (ER) ligands. Monoaryl-substituted salicylaldoximes were obtained by replacing the phenol moiety (ring A) of the ERbeta pharmacophore with the pseudocycle A' ring, which has previously been shown to behave as a bioequivalent of phenols in nonselective ER ligands. In this series, small substituents (CH 3, CN, Cl) were introduced into the central phenyl scaffold. An efficient sequential halogen-selective double cross-coupling reaction was developed for the synthesis of the methyl-substituted ER ligand. The measured ERbeta affinity proved to be very sensitive to the effect of central core substituents. The binding affinities of the compounds herein reported were in good agreement with the results of computational docking analysis. The chloro-substituted derivative showed the highest beta affinity and selectivity, and it also proved to be an ERbeta partial agonist with an EC 50 of 11 nM.

Publication types

  • Research Support, N.I.H., Extramural

MeSH terms

  • Binding, Competitive
  • Cell Line
  • Drug Partial Agonism
  • Endometrium / cytology
  • Estrogen Receptor alpha / genetics
  • Estrogen Receptor alpha / metabolism
  • Estrogen Receptor beta / agonists
  • Estrogen Receptor beta / genetics
  • Estrogen Receptor beta / metabolism*
  • Female
  • Genes, Reporter
  • Humans
  • Ligands
  • Models, Molecular
  • Oximes / chemical synthesis*
  • Oximes / chemistry
  • Oximes / pharmacology
  • Phenols / chemical synthesis*
  • Phenols / chemistry
  • Phenols / pharmacology
  • Radioligand Assay
  • Structure-Activity Relationship
  • Transcription, Genetic

Substances

  • 3-chloro-4-(4-hydroxyphenyl)salicylaldoxime
  • Estrogen Receptor alpha
  • Estrogen Receptor beta
  • Ligands
  • Oximes
  • Phenols