Estramustine Phosphate

HCID 259329CAS 4891-15-0

기본 정보

표준 SMILES
C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
InChIKey
ADFOJJHRTBFFOF-RBRWEJTLSA-N
분자식
C23H32Cl2NO6P
평균 분자량
520.4 g/mol
단동위원소 질량
519.13442973

개요

Estramustine phosphate is a steroid phosphate which is the 17-O-phospho derivative of estramustine. It is a carbamate ester, an organochlorine compound and a steroid phosphate. It is functionally related to an estramustine. It is a conjugate acid of an estramustine phosphate(2-).

이름 및 식별자

우선 이름
Estramustine Phosphate
IUPAC
[(8R,9S,13S,14S,17S)-13-methyl-17-phosphonooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
영어명
estra-1,3,5(10)-triene-3,17beta-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate)
분자식
C23H32Cl2NO6P
분자량
520.383041

이름 및 동의어

ESTRAMUSTINE PHOSPHATE4891-15-0LS 299DTXSID7048667NSC-89199Estramustine 17-(dihydrogen phosphate)MUZ9585Y7BLS-299NSC 89199DTXCID4028593CHEBI:68643Estradiol, 3-(bis(2-chloroethyl)carbamate) dihydrogen phosphate
이름 더 보기
Leo 299ProestaESTRADIOLMUSTARDPHOSPHATEEstradiol 3-N-bis(2-chloroethyl)carbamate-17β-phosphateEstradiol 3-[bis(2-chloroethyl)carbamate] dihydrogen phosphateEstradiol, 3-[bis(2-chloroethyl)carbamate] dihydrogen phosphate (8CI)Estradiol, 3-[bis(2-chloroethyl)carbamate], 17-(dihydrogen phosphate) (7CI)estra-1,3,5(10)-triene-3,17β-diol 3-[bis(2-chloroethyl)carbaMate] 17-(dihydrogen phosphate)
(17beta)-17-(phosphonooxy)estra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamateEstradiol, 3-[bis(2-chloroethyl)carbamate] dihydrogen phosphateRefChem:591269225-512-3Emcyt (free acid)CHEMBL1756(8R,9S,13S,14S,17S)-13-Methyl-17-(phosphonooxy)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl bis(2-chloroethyl)carbamate[(8R,9S,13S,14S,17S)-13-methyl-17-phosphonooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate

데이터베이스 식별자

CAS
4891-15-0
PubChem CID
259329
DTXSID
DTXSID7048667
ChEMBL
CHEMBL1756
ChEBI
CHEBI:68643
UNII
MUZ9585Y7B
EC Number
225-512-3
Nikkaji
J12.770A

물성

구조 계산 물성

XLogP
2.9
극성 표면적
96.3 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
6
회전 가능 결합 수
8
무거운 원자 수
33

물리화학적 성질

녹는점
155 °C · 155 °C
끓는 점
661.2 · 661.2±65.0 °C(Predicted)
밀도
1.4 · 1.40±0.1 g/cm3(Predicted)
산도 계수 (pKa)
1.88 · 1.88±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H351 (96.7%): Suspected of causing cancer [Warning Carcinogenicity]

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

Aggregated GHS information provided per 30 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Other Safety InformationIMAP assessments - Estra-1,3,5(10)-triene-3,17-diol, 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate), (17.beta.)-: Environment tier I assessment
Hazard Classes and CategoriesCarc. 2 (96.7%)

안전 데이터

신호 어
Danger
유해·위험 문구
암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H351

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

A class of drugs that differs from other alkylating agents used clinically in that they are monofunctional and thus unable to cross-link cellular macromolecules. Among their common properties are a requirement for metabolic activation to intermediates with antitumor efficacy and the presence in their chemical structures of N-methyl groups, that after metabolism, can covalently modify cellular DNA. The precise mechanisms by which each of these drugs acts to kill tumor cells are not completely understood. (From AMA, Drug Evaluations Annual, 1994, p2026)

Antineoplastic agents that are used to treat hormone-sensitive tumors. Hormone-sensitive tumors may be hormone-dependent, hormone-responsive, or both. A hormone-dependent tumor regresses on removal of the hormonal stimulus, by surgery or pharmacological block. Hormone-responsive tumors may regress when pharmacologic amounts of hormones are administered regardless of whether previous signs of hormone sensitivity were observed. The major hormone-responsive cancers include carcinomas of the breast, prostate, and endometrium; lymphomas; and certain leukemias. (From AMA Drug Evaluations Annual 1994, p2079)

공급사10 곳

上海陶术生物科技股份有限公司13564774135 · [email protected]
Capot Chemical Co.,Ltd.+86-(0)57185586718 +86-13336195806 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
郑州艾克姆化工有限公司13303867194 · [email protected]
TargetMol中国(陶术生物)4008200310 15002144251 · [email protected]

추가 설명

정의ChEBI: A steroid phosphate which is the 17-O-phospho derivative of estramustine.

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