Structure-activity-bioactivation relationship studies on arzoxifene analogs

TOXI 83

Zhihui Qin, qinzhh@uic.edu1, Hong Liu, hong.liu@abbott.com2, Cassia R. Overk1, Ping Yao1, Judy L. Bolton, Judy.Bolton@UIC.edu1, and Gregory R. J. Thatcher, thatcher@uic.edu1. (1) Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago, 833 S Wood St. MC 781, Bldg 924, Room 539, Chicago, IL 60612, (2) Drug Metabolism Department, Abbott Laboratories, 100 Abbott Park Road, R46V, GPRD, AP9, Abbott Park, IL 60064
The selective estrogen receptor modulators (SERMs), raloxifene and arzoxifene, are benzothiophene SERMs of clinical use in osteoporosis and breast cancer chemoprevention. Both raloxifene and DMA, the active metabolite of arzoxifene, are metabolized to electrophilic diquinone methides that are potentially toxic, electrophilic metabolites. The arzoxifene analogue, 4'F-DMA, has been shown to have similar antiestrogenic activity to DMA and raloxifene but with improved metabolic stability and attenuated formation of electrophilic metabolites. To further investigate structure-activity-bioactivation relationships in benzothiophene SERMs, a family of arzoxifene analogues was developed using an efficient novel synthetic route. Ligand binding to ERá and ERâ and activity in ERá-positive Ishikawa cells measured estrogenic or antiestrogenic activity. Metabolism and bioactivation was measured in rat liver microsomal incubations in the presence of GSH, in incubations with mushroom tyrosinase in the presence of GSH, and in human intestinal microsomes in the presence of UDPGA. The resulting data demonstrated a broad variety of oxidative chemistry, bioactivation, and metabolism profiles. These data show clearly that the development of benzothiophene SERMs with significantly attenuated bioactivation properties whilst maintaining antiestrogenic activity can be effected by minor structural modifications.

 

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The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006