CAS 154229-18-2 Abiraterone Acetate (HCID 9821849)

개요

Abiraterone acetate can cause developmental toxicity, female reproductive toxicity and male reproductive toxicity according to state or federal government labeling requirements.

이름 및 식별자

우선 이름: Abiraterone Acetate
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-yl] acetate
영어명: Abiraterone acetate
분자식: C26H33NO2
분자량: 391.55

이름 및 동의어

Abiraterone acetate154229-18-2ZytigaCB7630CB-7630Yonsa17-(3-Pyridyl)-5,16-androstadien-3beta-acetateDTXSID3049043EM5OCB9YJ6NSC-748121NSC-74922717-(pyridin-3-yl)androsta-5,16-dien-3beta-yl acetate

이름 더 보기

(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-yl acetateABITATERONE ACETATEAbiraterone Acotate(3β)-17-(3-pyridinyl) androsta-5,16-dien-3-yl acetate(3)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol Acetate (Ester)(3beta)-17-(3-pyridinyl)-Androsta-5,16-dien-3-ol acetate (ester)[(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-yl] acetateCS-212

JNJ-212082DTXCID4028969CHEBI:68639AKEEGA COMPONENT ABIRATERONE ACETATEAndrosta-5,16-dien-3-ol, 17-(3-pyridinyl)-, acetate (ester), (3beta)-ABIRTEGARefChem:57134BR9004

데이터베이스 식별자

CAS: 154229-18-2
PubChem CID: 9821849
DTXSID: DTXSID3049043
ChEMBL: CHEMBL271227
ChEBI: CHEBI:68639
UNII: EM5OCB9YJ6
EC Number: 620-314-7
Nikkaji: J617.458B

물성

구조 계산 물성

XLogP: 5.2
극성 표면적: 39.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 29
형식 전하: 0
복잡도: 739

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Used in Switzerland

Human Drugs · 5건

FDA approved drugs -> Active ingredient

EMA approved medicines: Human medicine

FDA approved drugs -> Active ingredient

물리화학적 성질

녹는점: 127 · 127-130°C
끓는 점: 506.7 · 506.7±50.0 °C(Predicted)
밀도: 1.14 · 1.14±0.1 g/cm3(Predicted)
저장 조건: -20 °C · -20°C
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 5.31 · 5.31±0.12(Predicted)
물리적 상태: 가루
색상: 흰색에서 베이지색
InChIKey: UVIQSJCZCSLXRZ-UBUQANBQSA-N
SMILES: C1[C@@]2(C)C(=CC[C@]3([H])[C@]2([H])CC[C@]2(C)C(C4=CC=CN=C4)=CC[C@@]32[H])C[C@@H](OC(=O)C)C1

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 5.1% (2 of 39) of reports.

Danger

H302 (74.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P264, P270, P273, P280, P301+P317, P318, P319, P330, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationHazard Traits - Developmental Toxicity; Reproductive Toxicity

Hazard Classes and CategoriesAcute Tox. 4 (74.4%)

독성 정보

Drug Induced Liver Injury · 6건

Drug Induced Liver Injury Rank (DILIrank 2.0)

Abiraterone acetate

vMost-DILI-concern

8

Warnings & precautions

DOI:10.1016/j.drudis.2016.02.015

안전 데이터

wgk: 3
rtecs: BV7992100
HS 번호: 2937290000
Hazard Classifications: Aquatic Chronic 1Repr. 1BSTOT RE 2
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

약리 정보

FDA Pharmacological Classification · 2건

ABIRATERONE ACETATE

Cytochrome P450 2D6 Inhibitors [MoA]; Cytochrome P450 2C8 Inhibitors [MoA]; Cytochrome P450 17A1 Inhibitors [MoA]; Cytochrome P450 17A1 Inhibitor [EPC]

MeSH Pharmacological Classification · 3건

Substances that inhibit or prevent the proliferation of NEOPLASMS.

Compounds that bind to and inhibit enzymes involved in the synthesis of STEROIDS.

Drugs and compounds which inhibit or antagonize the biosynthesis or actions of CYTOCHROME P-450 ENZYMES.

응용 분야 · 2건

개요In April 2011, the United States FDA approved abiraterone acetate (CB7630) in combination with the steroid prednisone for the treatment of metastatic castration-resistant prostate cancer (mCRPC) for patients who were previously treated with a docetaxel containing regimen for late-stage disease. Abiraterone acetate affects prostate, testicular, and adrenal androgens by irreversibly inhibiting both the lyase and hydroxylase activity of cytochrome P450 17A (CYP17) signaling pathways (IC50's of 2.9 and 4 nM, respectively) thereby decreasing testosterone levels.Most common serious adverse events for abiraterone acetate versus placebo included fluid retention (30.5% vs. 22.3%), hypokalemia (17.1% vs. 8.4%), hypertension (9.7% vs. 7.9%), hepatic transaminase abnormalities (10.4% vs. 8.1%), and cardiac abnormalities (13.3% vs. 10.4%).

용도Abiraterone acetate is a novel steroidal inhibitor of human Cytochrome P450 (17α-Hydroxylase-C17,20-lyase): potential agent for the treatment of prostatic cancer.

상·하류 제품 정보

상류 원료

공급사100 곳

北京华美互利生物化工010-56205725 · [email protected]

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]

山东雨禾医药科技有限公司15263077727

T&W GROUP021-61551611 13296011611 · [email protected]

추가 설명 · 1건

정의ChEBI: A sterol ester obtained by formal condensation of the 3-hydroxy group of abiraterone with the carboxy group of acetic acid. A prodrug that is converted in vivo to abiraterone. Used for treatment of metastatic castrate-resistant prostate cance .