Estramustine

HCID 259331CAS 2998-57-4

基本情報

標準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
分子式
C23H31Cl2NO3
平均分子量
440.4 g/mol
単同位体質量
439.16809921

概要

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.

名称と識別子

優先名称
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

名称と別名

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]
名称をさらに表示
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

データベース識別子

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

物性

構造計算による物性

XLogP
4
極性表面積
49.8 Ų
水素結合供与体数
1
水素結合受容体数
3
回転可能結合数
6
重原子数
29

実験および物理化学的性質

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

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Hazard Classes and CategoriesCarc. 2 (93.9%)

毒性情報

Drug Induced Liver Injury · 5 件

Drug-Induced Liver Injury Severity and Toxicity (DILIst)

estramustine

DILI Positive

Oral

DOI:10.1016/j.drudis.2019.09.022

化学と産業

薬理情報

ATC Code · 3 件

L01XX11

L - Antineoplastic and immunomodulating agents

QL - Antineoplastic and immunomodulating agents

Pharmacodynamics · 1 件

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 · 1 件

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 · 6 件

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 · 2 件

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)

用途と製造

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

関連反応

1 件

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