Abiraterone Acetate (Zytiga; formerly CB-7598; CB7598; CB 7598)

Description: Abiraterone Acetate (brand name Zytiga; formerly CB-7598; CB7598; CB 7598), the 3-acetylated and prodrug form of Abiraterone, is an irreversible and steroidal cytochrome CYP17 inhibitor with potential antitumor activity. It inhibits CYP17 with an IC50 of 72 nM in a cell-free assay. Steroid CYP17/17alpha-monooxygenase is an enzyme involved in testosterone synthesis. Abiraterone acetate has been approved by the FDA in April 2011 for metastatic castration-resistantprostate cancer.

References: J Clin Oncol. 2008 Oct 1; 26(28):4563-71; J Med Chem. 2010 Aug 12; 53(15):5749-58.

Related CAS #: 154229-19-3 (Abiraterone); 154229-18-2 (Abiraterone Acetate);

Chemical Name: [(3S, 10R, 13S)-10, 13-dimethyl-17-pyridin-3-yl-2, 3, 4, 7, 8, 9, 11, 12, 14, 15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

InChi Key: UVIQSJCZCSLXRZ-HMMZIKKISA-N

InChi Code: InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23, 3)13-11-24(21)25/h4-6, 8, 14, 16, 20-21, 23-24H, 7, 9-13, 15H2, 1-3H3/t20-, 21?, 23?, 24?, 25-, 26+/m0/s1

SMILES Code: CC(O[CH]1CC[C]2(C)C3CC[C]4(C)C(C5=CC=CN=C5)=CCC4C3CC=C2C1)=O