Estrogen receptor subtype-selective ligands: asymmetric synthesis and biological evaluation of cis- and trans-5,11-dialkyl- 5,6,11, 12-tetrahydrochrysenes

J Med Chem. 1999 Jul 1;42(13):2456-68. doi: 10.1021/jm990101b.

Abstract

We have recently reported that racemic 5,11-cis-diethyl-5,6,11, 12-tetrahydrochrysene-2,8-diol (THC, rac-2b) acts as an agonist on estrogen receptor alpha (ERalpha) and as a complete antagonist on estrogen receptor beta (ERbeta) (Sun et al. Endocrinology 1999, 140, 800-804). To further investigate this novel ER subtype-selective estrogenic activity, we have synthesized a series of cis- and trans-dialkyl THCs. cis-Dimethyl, -diethyl, and -dipropyl THCs 2a-c were prepared in a highly enantio- and diastereoselective manner by the acyloin condensation of enantiomerically pure alpha-alkyl-beta-arylpropionic esters, followed by a Lewis acid-mediated double cyclization under conditions of minimal epimerization. ERalpha and ERbeta binding affinity of both cis and trans isomers of dimethyl, diethyl, and dipropyl THCs was determined in competitive binding assays, and their transcriptional activity was determined in reporter gene assays in mammalian cells. Nearly all THCs examined were found to be affinity-selective for ERbeta. All these THCs are agonists on ERalpha, and THCs with small substituents are agonists on both ERalpha and ERbeta. As substituent size was increased, ERbeta-selective antagonism developed first in the (R,R)-cis enantiomer series and finally in the trans diastereomer and (S,S)-cis enantiomer series. The most potent and selective ligand was identified as (R,R)-cis-diethyl THC 2b, which mimicked the ERbeta-selective antagonist character of racemic cis-diethyl THC 2b. This study illustrates that the antagonist character in THC ligands for ERbeta depends in a progressive way on the size and geometric disposition of substituent groups and suggests that the induction of an antagonist conformation in ERbeta can be achieved with these ligands with less steric perturbation than in ERalpha. Furthermore, antagonists that are selectively effective on ERbeta can have structures that are very different from the typical antiestrogens tamoxifen and raloxifene, which are antagonists on both ERalpha and ERbeta.

Publication types

  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Animals
  • Binding, Competitive
  • Chrysenes / chemical synthesis*
  • Chrysenes / chemistry
  • Chrysenes / metabolism
  • Estrogen Receptor alpha
  • Estrogen Receptor beta
  • Female
  • Humans
  • In Vitro Techniques
  • Ligands
  • Models, Molecular
  • Radioligand Assay
  • Receptors, Estrogen / metabolism*
  • Sheep
  • Stereoisomerism
  • Structure-Activity Relationship
  • Transcription, Genetic / drug effects
  • Tumor Cells, Cultured
  • Uterus / metabolism

Substances

  • 5,11-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol
  • Chrysenes
  • Estrogen Receptor alpha
  • Estrogen Receptor beta
  • Ligands
  • Receptors, Estrogen