기본 정보
- CAS
229634-97-3- 표준 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- 분자식
- C39H55NO10
- 평균 분자량
- 697.9 g/mol
- 단동위원소 질량
- 697.38259695
개요
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.
이름 및 식별자
- 우선 이름
- 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
- 영어명
- TAS 108
- 분자식
- C39H55NO10
- 분자량
- 697.87
이름 및 동의어
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
이름 더 보기
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)(7±)-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)
물성
구조 계산 물성
- 극성 표면적
- 174 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 50
- 형식 전하
- 0
- 복잡도
- 954
화학 및 산업
약리 정보
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.
응용 분야
용도(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.
공급사6 곳
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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