エストラ-1,3,5(10)-トリエン-3,17β-ジオール3-[ビス(2-クロロエチル)カルバマート]17-ホスファート

Estramustine Phosphate

HCID 259329

基本情報

CAS
4891-15-0
標準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
分子式
C23H32Cl2NO6P
平均分子量
520.4 g/mol
単同位体質量
519.13442973

概要

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-).

名称と識別子

優先名称
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
現地名
エストラ-1,3,5(10)-トリエン-3,17β-ジオール3-[ビス(2-クロロエチル)カルバマート]17-ホスファート
英語名
estra-1,3,5(10)-triene-3,17beta-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate)
分子式
C23H32Cl2NO6P
分子量
520.383041

名称と別名

ESTRAMUSTINE PHOSPHATE4891-15-0LS 299DTXSID7048667NSC-89199Estramustine 17-(dihydrogen phosphate)MUZ9585Y7BLS-299NSC 89199DTXCID4028593CHEBI:68643Estradiol, 3-(bis(2-chloroethyl)carbamate) dihydrogen phosphate
名称をさらに表示
1,3,5(10)-エストラトリエン-3,17β-ジオール3-[ビス(2-クロロエチル)カルバマート]17-りん酸エストラ-1,3,5(10)-トリエン-3,17β-ジオール3-[ビス(2-クロロエチル)カルバマート]17-ホスファートエストラシットエストラムスチンホスファートりん酸エストラムスチンプロエスタエストラサイト{[(1S,3aS,3bR,9bS,11aS)-7-{[ビス(2-クロロエチル)カルバモイル]オキシ}-11a-メチル-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-1-イル]オキシ}ホスホン酸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

データベース識別子

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

物性

構造計算による物性

XLogP
2.9
極性表面積
96.3 Ų
水素結合供与体数
2
水素結合受容体数
6
回転可能結合数
8
重原子数
33

物理化学的性質

融点
155 °C · 155 °C
沸点
661.2 · 661.2±65.0 °C(Predicted)
比重(密度)
1.4 · 1.40±0.1 g/cm3(Predicted)
酸解離定数(Pka)
1.88 · 1.88±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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%)

安全データ

危険有害性情報
コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H351

化学と産業

薬理情報

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)

サプライヤー10 社

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]

補足説明

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

関連反応

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