아타메스탄

Atamestane

HCID 57050CAS 96301-34-7

기본 정보

표준 SMILES: CC1=CC(=O)C=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]12C
InChIKey: PEPMWUSGRKINHX-TXTPUJOMSA-N
분자식: C20H26O2
평균 분자량: 298.4 g/mol
단동위원소 질량: 298.19328007

개요

Atamestane has been used in trials studying the treatment of Breast Cancer, Breast Neoplasms, and Neoplasms, Hormone-Dependent.

이름 및 식별자

우선 이름: Atamestane
IUPAC: (8R,9S,10S,13S,14S)-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
현지명: 아타메스탄
영어명: atamestane
분자식: C20H26O2
분자량: 298.42

이름 및 동의어

ATAMESTANE96301-34-7AtamestanoAtamestanum1-Methylandrosta-1,4-diene-3,17-dioneSH-489Androsta-1,4-diene-3,17-dione, 1-methyl-62GA3K28B61-methyl-1,4-androstadiene-3,17-dioneDTXSID30869268SH489RefChem:115401

이름 더 보기

아타메스탄Aconitine Impurity 3Norgestrel Impurity 2(8R,9S,10S,13S,14S)-1,10,13-trimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-3,17(6H)-dione

DTXCID901519069(1S,2S,10R,11S,15S)-2,3,15-trimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadeca-3,6-diene-5,14-dioneAtamestane [INN]Atamestanum [Latin]Atamestano [Spanish]CCRIS 6528UNII-62GA3K28B6(8R,9S,10S,13S,14S)-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

데이터베이스 식별자

CAS: 96301-34-7
PubChem CID: 57050
DTXSID: DTXSID30869268
ChEMBL: CHEMBL2105987
UNII: 62GA3K28B6
Nikkaji: J401.576B

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 22
형식 전하: 0
복잡도: 626

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 165 · 165-167 °C(Solv: ethyl ether (60-29-7); hexane (110-54-3))
끓는 점: 443 · 443.0±45.0 °C(Predicted)
밀도: 1.12 · 1.12±0.1 g/cm3(Predicted)
EPA: 1 · 1-Methylandrosta-1,4-diene-3,17-dione (96301-34-7)

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.