Compound: Abiraterone
SMILES: O[C@@H]1CC2=CC[C@H]3[C@H]4[C@](C(c5cnccc5)=CC4)(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: GZOSMCIZMLWJML-VJLLXTKPSA-N
Synonyms: Abiraterone, 154229-19-3, CB 7598, CB-7598, 17-(3-Pyridyl)androsta-5,16-dien-3beta-ol, CB7598, Abiraterona, 17-(pyridin-3-yl)androsta-5,16-dien-3beta-ol, G819A456D0, NSC-741232, (3beta)-17-(pyridin-3-yl)androsta-5,16-dien-3-ol, (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol, Androsta-5,16-dien-3-ol, 17-(3-pyridinyl)-, (3beta)-, CHEBI:68642, DTXSID80879993, abirateronum, (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta(a)phenanthren-3-ol, RefChem:57133, L02BX03, DTXCID501021626, (3beta)-17-(3-pyridinyl)-androsta-5,16-dien-3-ol, Abiraterone (CB-7598), MFCD00924100, (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-3-yl)-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, CHEMBL254328, 17-(3-Pyridyl)androsta-5,16-dien-3.beta.-ol, (3beta)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol, Abiraterone [INN:BAN], (3-beta)-17-(3-Pyridinyl)-androsta-5,16-dien-3-ol, Abirateron;, UNII-G819A456D0, Abiraterone; CB 7598; (3beta)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol; 17-(3-Pyridinyl)-androsta-5,16-dien-3beta-ol, 154229-19-3 (Abiraterone), Androsta-5,16-dien-3-ol, 17-(3-pyridinyl)-, (3b)-, Abiraterone (Standard), ABIRATERONE [MI], ABIRATERONE [INN], ABIRATERONE [VANDF], CB 7630 [as acetate], SCHEMBL61108, ABIRATERONE [WHO-DD], MLS006010235, US9487554, Abiraterone, GTPL6745, orb1300971, orb3141293, Abiraterone - Bio-X trade mark, SCHEMBL29359971, BDBM25458, EX-A106, GZOSMCIZMLWJML-VJLLXTKPSA-N, ABIRATERONE [USP IMPURITY], GLXC-07971, EBC-13814, HY-70013R, NSC749226, s1123, AKOS005146525, CS-0156, DB05812, ES-0045, FA16899, NSC 741232, NSC-749226, US9611270, Example 5, abiraterone, (3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-(pyridin-3-yl)-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol, (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(3-pyridyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol, (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(pyridin-3-yl)-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol., AC-25764, BA164060, HY-70013, SMR002530050, A2868, 17-(3-Pyridyl)androsta-5.16-dien-3beta-ol, EN300-311691, AB01274738-01, AB01274738_02, F222701, Q321431, SR-01000941584, (3b)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol, SR-01000941584-1, (3|_)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol, BRD-K50071428-001-01-7, BRD-K50071428-001-03-3, Z2301684603, 17-(PYRIDIN-3-YL)ANDROSTA-5,16-DIEN-3.BETA.-OL, Zytiga; (3b)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol, Abiraterone/(3|A)-17-(Pyridin-3-yl)-androsta-5,16-dien-3-ol, ANDROSTA-5,16-DIEN-3-OL, 17-(3-PYRIDINYL)-(3.BETA.)-, (1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-ol
Theoretical properties:
molecular_formula: C24H31NO
molecular_weight: 349.5 g/mol
exact_mass: 349.240564612 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 26
topological_polar_surface_area: 33.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
{"pubchem": "Abiraterone is a 3beta-sterol that is androsta-5,16-dien-3beta-ol substituted at position 17 by a 3-pyridyl group. Administered as the O-acetate, it is used for treatment of metastatic castrate-resistant prostate cancer. It has a role as an antineoplastic agent and an EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor. It is a 3beta-hydroxy-Delta(5)-steroid, a member of pyridines and a 3beta-sterol. It derives from a hydride of an androstane.", "chebi": "A 3\u03b2-sterol that is androsta-5,16-dien-3\u03b2-ol substituted at position 17 by a 3-pyridyl group. Administered as the <em>O</em>-acetate, it is used for treatment of metastatic castrate-resistant prostate cancer.", "chembl": "ABIRATERONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.", "wikipedia": "Abiraterone acetate, sold under the brand name Zytiga among others, is a medication used to treat prostate cancer. Specifically it is used together with a corticosteroid for metastatic castration-resistant prostate cancer (mCRPC) and metastatic high-risk castration-sensitive prostate cancer (mCSPC). It should either be used following removal of the testicles or along with a gonadotropin-releasing hormone (GnRH) analog. It is taken by mouth.\nCommon side effects include tiredness, vomiting, headache, joint pain, high blood pressure, swelling, low blood potassium, high blood sugar, hot flashes, diarrhea, and cough. Other severe side effects may include liver failure and adrenocortical insufficiency. In males whose partners can become pregnant, birth control is recommended. Supplied as abiraterone acetate it is converted in the body to abiraterone. Abiraterone acetate works by suppressing the production of androgens \u2013 specifically it inhibits CYP17A1 \u2013 and thereby decreases the production of testosterone. In doing so, it prevents the effects of these hormones in prostate cancer.\nAbiraterone acetate was described in 1995, and approved for medical use in the United States and the European Union in 2011. It is on the World Health Organization's List of Essential Medicines. It is available as a generic medication.\n\n"}