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Estramustine

HCID 259331
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
2998-57-4
표준 SMILES
C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey
FRPJXPJMRWBBIH-RBRWEJTLSA-N
분자식
C23H31Cl2NO3
평균 분자량
440.4 g/mol
단동위원소 질량
439.16809921

개요

Estramustine is a carbamate ester obtained by the formal condensation of the hydroxy group of 17beta-estradiol with the carboxy group of bis(2-chloroethyl)carbamic acid. It has a role as an alkylating agent, an antineoplastic agent and a radiation protective agent. It is a carbamate ester, a 17beta-hydroxy steroid and an organochlorine compound. It is functionally related to a 17beta-estradiol.

이름 및 식별자

우선 이름
Estramustine
IUPAC
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
영어명
Estramustine
분자식
C23H31Cl2NO3
분자량
440.4

이름 및 동의어

estramustine2998-57-4EstramustinumEstramustinaLeo-275DTXSID8046458LEO 275Leo275NSC-89201Estradiol 3-(N,N-bis(2-chloroethyl)carbamate)17beta-Estradiol 3-(bis(2-chloroethyl)carbamate)Estradiol 3-[bis(2-chloroethyl)carbamate]
이름 더 보기
AlestramustineEstractyNSC89201NSC 89201EstamustineEstramustinEstramustine USP/EP/BP
RO 21-8837Ro 22-2296/000Ro-22-2296/000[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate35LT29625AEstradiol 3-(bis(2-chloroethyl)carbamate)Ro-222296000CHEBI:4868

데이터베이스 식별자

CAS
2998-57-4
PubChem CID
259331
DTXSID
DTXSID8046458
ChEMBL
CHEMBL1575
ChEBI
CHEBI:4868
UNII
35LT29625A
EC Number
221-076-3
Nikkaji
J7.659G

물성

구조 계산 물성보충 중

XLogP
4
극성 표면적
49.8 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
6
무거운 원자 수
29
형식 전하
0
복잡도
584

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C18 steroids (estrogens) and derivatives [ST0201]
LogP5.7
Solubility3.85e-04 g/L
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point104.5 °C
Physical DescriptionSolid

물리화학적 성질

녹는점
104 · 104-105°
끓는 점
565.8 · 565.8±50.0 °C(Predicted)
밀도
1.253 · 1.253±0.06 g/cm3(Predicted)
저장 조건
-20 °C · Store at -20°C
물리적 상태
Solid
산도 계수 (pKa)
15.05 · 15.05±0.40(Predicted)
색상
White to off-white
수용성
1 mg/L · 1mg/L(30℃)
InChIKey
FRPJXPJMRWBBIH-SZZXFXARNA-N
SMILES
[C@@]12([H])CCC3C=C(OC(=O)N(CCCl)CCCl)C=CC=3[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O |&1:0,20,24,26,29,r|

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 3% (1 of 33) of reports.

Danger

H351 (93.9%): 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 33 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesCarc. 2 (93.9%)

독성 정보

Drug Induced Liver Injury · 5건

Drug-Induced Liver Injury Severity and Toxicity (DILIst)

estramustine

DILI Positive

Oral

DOI:10.1016/j.drudis.2019.09.022

안전 데이터

신호 어
Warning
유해·위험 문구
암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

약리 정보

ATC Code · 3건

L01XX11

L - Antineoplastic and immunomodulating agents

QL - Antineoplastic and immunomodulating agents

Pharmacodynamics · 1건

Estramustine is an antineoplastic agent indicated in the palliative treatment of patients with metastatic and/or progressive carcinoma of the prostate. Estramustine is a combination of estradiol with nitrogen mustard. In vivo, the nitrogen-mustard moiety becomes active and participates in alkylation of DNA or other cellular components.. This causes DNA damage in rapidly dividing cancerous cells leading to cell death and ideally, tumor shrinkage.

Mechanism of Action · 1건

Estramustine is a derivative of estradiol with a nitrogen mustard moiety. This gives it alkylating properties. In vivo, the nitrogen mustard component is active and can alklyate DNA and other cellular components (such as tubulin components) of rapidly dividing cells. This causes DNA strandbreaks or misscoding events. This leads to apoptosis and cell death. Also, due to the drugs estrogen component, it can bind more selectively to active estrogen receptors.

Biological Half-Life20 hours
FDA Pharmacological Classification · 6건

35LT29625A

ESTRAMUSTINE

Mechanisms of Action [MoA] - Alkylating Activity

Established Pharmacologic Class [EPC] - Alkylating Drug

Chemical Structure [CS] - Estradiol

Chemical Structure [CS] - Nitrogen Mustard Compounds

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)

Absorption, Distribution and ExcretionThe metabolic urinary patterns of the estradiol moiety of estramustine phosphate and estradiol itself are very similar, although the metabolites derived from estramustine phosphate are excreted at a slower rate.
Cellular LocationsCytoplasm

용도 및 제조

UsesUse (kg; approx.) in Germany (2009): >250

응용 분야

용도Antineoplastic.

상·하류 제품 정보

상류 원료

레오271fN,N-비스(2-클로로에틸)카바모일클로라이드β-에스트라디올

추가 설명

정의ChEBI: A carbamate ester obtained by the formal condensation of the hydroxy group of 17beta-estradiol with the carboxy group of bis(2-chloroethyl)carbamic acid.

관련 반응

1건
반응 기록 만들기
HRID 22633 반응식
HRID 22633반응물로uspto-grants-2005_02

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