Abiraterone

HCID 132971

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Basic information

CAS
154229-19-3
Standard SMILES
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey
GZOSMCIZMLWJML-VJLLXTKPSA-N
Molecular formula
C24H31NO
Average molar mass
349.5 g/mol
Monoisotopic mass
349.24056461

Overview

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.

Names & identifiers

Preferred name
Abiraterone
IUPAC
(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

Names & synonyms

Abiraterone154229-19-3CB 7598CB-759817-(3-Pyridyl)androsta-5,16-dien-3beta-olCB7598Abiraterona17-(pyridin-3-yl)androsta-5,16-dien-3beta-olG819A456D0NSC-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
Show more names
Androsta-5,16-dien-3-ol, 17-(3-pyridinyl)-, (3beta)-CHEBI:68642DTXSID80879993abirateronum(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-olRefChem:57133L02BX03DTXCID501021626

Database identifiers

CAS
154229-19-3
PubChem CID
132971
DTXSID
DTXSID80879993
ChEMBL
CHEMBL254328
ChEBI
CHEBI:68642
UNII
G819A456D0
EC Number
810-941-6
Nikkaji
J617.457D

Properties

Computed structural propertiesFilling in

XLogP
4.6
Topological polar surface area
33.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
26

Experimental & physicochemical properties

Drugs · 2 items

Pharmaceuticals -> Listed in ZINC15

Pharmaceuticals -> Metabolite of Abiraterone acetate

Human DrugsHormones and antihormones
Endocrine DisruptorsPotential endocrine disrupting compound

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H360 (57.1%): May damage fertility or the unborn child [Danger Reproductive toxicity]

P203, P260, P273, P280, P318, P319, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 01-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/31684
Hazard Classes and CategoriesRepr. 1B (57.1%)

Toxicology

Hepatotoxicity · 1 item

Serum aminotransferase elevations occur in up to 13% of patients treated with abiraterone compared with 1% to 8% receiving placebo or a comparator drug, but the abnormalities are generally mild, transient and not associated with symptoms or jaundice. ALT elevations above 5 times the upper limit of normal (ULN) occur in 6% of abiraterone treated vs

Drug Induced Liver Injury · 4 items

Drug-Induced Liver Injury Severity and Toxicity (DILIst)

Abiraterone

DILI Positive

DOI:10.1016/j.drudis.2019.09.022

Chemistry & industry

Pharmacology

ATC Code · 4 items

L02BX03

L - Antineoplastic and immunomodulating agents

QL - Antineoplastic and immunomodulating agents

L02BX03

Protein BindingAbiraterone is highly bound (>99%) to the human plasma proteins, albumin and alpha-1 acid glycoprotein.
Pharmacodynamics · 1 item

_In vivo_, abiraterone acetate is rapidly hydrolyzed to abiraterone, which mediates its pharmacological actions. Abiraterone decreases serum testosterone and other androgens. A change in serum prostate-specific antigen (PSA) levels may be observed.

Mechanism of Action · 1 item

17α-hydroxylase/C17,20-lyase (CYP17) is a key enzyme in androgen biosynthesis. It is primarily expressed in testicular, adrenal, and prostatic tumours. CYP17 catalyzes the 17α-hydroxylation of pregnenolone and progesterone to their 17α-hydroxy derivative, followed by subsequent cleavage of the C 20,21-acetyl group to yield dehydroepiandrosterone (DHEA) and androstenedione. DHEA and androstenedione are precursors of testosterone. Aberrant androgen levels and unregulated androgen receptor signalling have been implicated in the development and progression of various prostate cancers. Androgen-sensitive prostatic carcinoma responds to treatment that decreases androgen levels. Androgen deprivation therapies, such as treatment with GnRH agonists or orchiectomy, decrease androgen production in the testes but do not affect androgen production by the adrenals or in the tumour. Abiraterone inhibits CYP17 to block androgen production. Inhibition of CYP17 can also result in increased mineralocorticoid production by the adrenals.

Biological Half-LifeIn patients with mCRPC, the mean (± SD) terminal half-life of abiraterone in plasma is 12 (± 5) hours.
Metabolism/Metabolites · 2 items

The conversion of abiraterone acetate to abiraterone, the active metabolite, is likely to be mediated by esterases, although specific esterases have not been identified. In human plasma, the two main circulating metabolites are abiraterone sulfate, which is formed by CYP3A4 and SULT2A1, and N-oxide abiraterone sulfate, which is formed by SULT2A1. These metabolites each account for about 43% of abiraterone exposure and are pharmacologically inactive.

Abiraterone has known human metabolites that include abiraterone sulfate.

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南京兰亚化工贸易有限公司+86-25-8331-5620 · [email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]

Related reactions

14 records

Compound notes

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