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

概要

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

名称と識別子

優先名称: 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
現地名: 酢酸アビラテロン
英語名: Abiraterone acetate
分子式: C26H33NO2
分子量: 391.55

名称と別名

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

名称をさらに表示

酢酸アビラテロン3β-17-(3-ピリジル)アンドロスタ-5,16-ジエン-3-オールアセタートアビラテロンアセタートアビラテロン酢酸エステルアビラテロン酢酸エステル (JAN)アビラテロンAcotate17-(3-ピリジニル)アンドロスタ-5,16-ジエン-3β-オールアセタートアビラテロン酢酸17-(3-ピリジル)アンドロスタ-5,16-ジエン-3β-オールアセタート(3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-ジメチル-1-(ピリジン-3-イル)-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-7-イルアセタートザイティガ(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

データベース識別子

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

物性

構造計算による物性

XLogP: 5.2
極性表面積: 39.2 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 29
形式電荷: 0
複雑度: 739

実験および物理化学的性質

DrugsPharmaceuticals -> Used in Switzerland

Human Drugs · 5 件

FDA approved drugs -> Active ingredient

EMA approved medicines: Human medicine

FDA approved drugs -> Active ingredient

物理化学的性質

融点: 127 · 127-130°C
沸点: 506.7 · 506.7±50.0 °C(Predicted)
比重(密度): 1.14 · 1.14±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · -20°C
溶解性: クロロホルム（微量）、DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 5.31 · 5.31±0.12(Predicted)
外見: 粉
色: 白からベージュ
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

化学的性質

化学的特性Off-White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory InformationHazard Traits - Developmental Toxicity; Reproductive Toxicity

Hazard Classes and CategoriesAcute Tox. 4 (74.4%)

毒性情報

Drug Induced Liver Injury · 6 件

Drug Induced Liver Injury Rank (DILIrank 2.0)

Abiraterone acetate

vMost-DILI-concern

8

Warnings & precautions

DOI:10.1016/j.drudis.2016.02.015

安全データ

wgk: 3
rtecs: BV7992100
hs_code: 2937290000
Hazard Classifications: Aquatic Chronic 1Repr. 1BSTOT RE 2
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

薬理情報

FDA Pharmacological Classification · 2 件

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 · 3 件

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.

応用分野 · 2 件

説明In 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%).

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

上流・下流製品情報

上流原料

3-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)ピリジンアビラテロン (3β)-Androsta-5,16-diene-3,17-diol 3-Acetate 17-(Trifluoromethanesulfonate)3-ピリジルボロン酸ジエチル(3-ピリジル)ボラン 3-ブロモピリジンデヒドロエピアンドロステロンアセタート

サプライヤー100 社

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]

補足説明 · 1 件

定義ChEBI: 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 .