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ACS Med Chem Lett. 2013 Jul 16;4(9):835-40. doi: 10.1021/ml4001485. eCollection 2013 Sep 12.

Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors.

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Constellation Pharmaceuticals , 215 First Street, Suite 200, Cambridge, Massachusetts 02142, United States.
Jubilant Biosys Limited , #96, Industrial Suburb, Second Stage, Yeshwantpur, Bangalore 560 022, India.


The identification of a novel series of small molecule BET inhibitors is described. Using crystallographic binding modes of an amino-isoxazole fragment and known BET inhibitors, a structure-based drug design effort lead to a novel isoxazole azepine scaffold. This scaffold showed good potency in biochemical and cellular assays and oral activity in an in vivo model of BET inhibition.


BET inhibitors; MYC; bromodomain; fragments; isoxazoles

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