基本情報
- CAS
229634-97-3- 標準SMILES
CCN(CC)Cc1ccc(OCC[C@H]2CC[C@H]3[C@@H]4[C@H](C)Cc5cc(O)ccc5[C@H]4CC[C@]23C)c(OC)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O- InChIKey
VOHOCSJONOJOSD-SCIDSJFVSA-N- 分子式
- C39H55NO10
- 平均分子量
- 697.9 g/mol
- 単同位体質量
- 697.38259695
概要
Selective Estrogen Receptor Modulator TAS-108 is a synthetic, antiestrogenic steroidal compound with potential antitumor activity. TAS-108 binds to and inhibits estrogenic receptor alpha (ERa), mainly expressed in the mammary gland and uterus and upregulated in estrogen-dependent tumors. Blockage of ERa by TAS-108 prevents the binding and effects of estrogen and may lead to an inhibition of estrogen-dependent cancer cell proliferation. TAS-108 also is a partial agonist of the estrogenic receptor beta (ERb), expressed in many tissues including the central nervous system, urogenital tract, bone and cardiovascular system, thereby exerting a positive effect on these tissues. In addition, TAS-108 activates the co-repressor Silencing Mediator for Retinoid and Thyroid hormone receptor (SMRT), a protein that inhibits the activities of the estrogen receptors, which may contribute to the antitumor activity of TAS-108.
名称と識別子
- 優先名称
- Tas-108
- IUPAC
- (7R,8S,9S,13R,14S,17R)-17-[2-[4-(diethylaminomethyl)-2-methoxyphenoxy]ethyl]-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
- 現地名
- SR-16234
- 英語名
- TAS 108
- 分子式
- C39H55NO10
- 分子量
- 697.87
名称と別名
TAS-108TAS-108 citrateSR 16234SR162349B29N23K7ESR-16234HLX-80119-NORPREGNA-1,3,5(10)-TRIEN-3-OL, 21-(4-((DIETHYLAMINO)METHYL)-2-METHOXYPHENOXY)-7-METHYL-, (7.ALPHA.)-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE (1:1) (SALT)DTXSID601117925(1S,9R,10S,11S,14R,15R)-14-(2-(4-((diethylamino)methyl)-2-methoxyphenoxy)ethyl)-9,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadeca-2(7),3,5-trien-5-ol; 2-hydroxypropane-1,2,3-tricarboxylic acid(1S,9R,10S,11S,14R,15R)-14-(2-{4-[(diethylamino)methyl]-2-methoxyphenoxy}ethyl)-9,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-ol; 2-hydroxypropane-1,2,3-tricarboxylic acid(7)-21-(4-((diethylamino)methyl)-2-methoxyphenoxy)-7-methyl-19-norpregna-1,3,5(10)-trien-3-ol 2-hydroxy-1,2,3-propanetricarboxylate
名称をさらに表示
N,N-ジエチル-4-[[3-ヒドロキシ-7α-メチル-19-ノルプレグナ-1(10),2,4-トリエン-21-イル]オキシ]-3-メトキシベンズアミド・2-ヒドロキシ-1,2,3-プロパントリカルボン酸TAS 108)-21-[4-[(Diethylamino)methyl]-2-methoxyphenoxy]-7-methyl-19-norpregna-1,3,5(10)-trien-3-ol2-Hydroxy-1,2,3-propanetricarboxylateSalt(1:1)
物性
構造計算による物性
- 極性表面積
- 174 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 11
- 回転可能結合数
- 14
- 重原子数
- 50
- 形式電荷
- 0
- 複雑度
- 954
化学と産業
薬理情報
Mechanism of Action
TAS-108 binds to and inhibits estrogenic receptor alpha (ERa), mainly expressed in the mammary gland and uterus and upregulated in estrogen-dependent tumors. Blockage of ERa by TAS-108 prevents the binding and effects of estrogen and may lead to an inhibition of estrogen-dependent cancer cell proliferation. TAS-108 also is a partial agonist of the estrogenic receptor beta (ERb), expressed in many tissues including the central nervous system, urogenital tract, bone and cardiovascular system, thereby exerting a positive effect on these tissues. In addition, TAS-108 activates the co-repressor Silencing Mediator for Retinoid and Thyroid hormone receptor (SMRT), a protein that inhibits the activities of the estrogen receptors, which may contribute to the antitumor activity of TAS-108.
応用分野
使用(7α)-21-[4-[(Diethylamino)methyl]-2-methoxyphenoxy]-7-methyl-19-norpregna-1,3,5(10)-trien-3-ol 2-Hydroxy-1,2,3-propanetricarboxylate Salt (1:1) is a reactant for the preparation of TAS-108, a novel steroidal antiestrogen that exhibits antitumor activity against tamoxifen-resistant breast cancer cell lines.
サプライヤー6 社
斯派螺（武汉）药物研发有限公司[email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
山东子易医药有限公司13173053288 · [email protected]
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