기본 정보
- CAS
167256-08-8- 표준 SMILES
CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCCO)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2- InChIKey
GLCKXJLCYIJMRB-UPRLRBBYSA-N- 분자식
- C29H30O8
- 평균 분자량
- 506.5 g/mol
- 단동위원소 질량
- 506.19406791
개요
Enrasentan is a member of the class of indanes that is 2,3-dihydro-1H-indene which is substituted by a 1,3-benzodioxol-5-yl group, carboxy group, 2-(2-hydroxyethoxy)-4-methoxyphenyl group and a propoxy group at positions 1S, 2R, 3S and 5, respectively. It is an orally active mixed endothelin A/B receptor antagonist with a 100-fold greater affinity for the endothelin A receptor. The drug was being developed by GSK for the treatment of congestive heart failure and pulmonary hypertension (clinical trials discontinued). It has a role as an antihypertensive agent and an endothelin receptor antagonist. It is a primary alcohol, a monomethoxybenzene, a monocarboxylic acid, an aromatic ether, a member of benzodioxoles and a member of indanes.
이름 및 식별자
- 우선 이름
- Enrasentan
- IUPAC
- (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid
- 영어명
- 1H-Indene-2-carboxylicacid,1-(1,3-benzodioxol-5-yl)-2,3-dihydro-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-,(1S,2R,3S)-
- 분자식
- C29H30O8
- 분자량
- 506.54
이름 및 동의어
enrasentan167256-08-8SB-217242SB 217242QG16H8A6ZHENRASENTANUMDTXSID50168260(1S,2R,3S)-3-(2-(2-Hydroxyethoxy)-4-methoxyphenyl)-1-(3,4-(methylenedioxy)phenyl)-5-propoxy-2-indancarboxylic acidCHEBI:156258(1S,2R,3S)-1-(2H-1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid(1S,2R,3S)-1-(2H-1,3-benzodioxol-5-yl)-3-(2-(2-hydroxyethoxy)-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acidRefChem:136990
이름 더 보기
SB217242SB-217242|||SB 217242|||SB2172421H-Indene-2-carboxylicacid,1-(1,3-benzodioxol-5-yl)-2,3-dihydro-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-,(1S,2R,3S)-
DTXCID5090751Enrasentan [INN](1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acidCHEMBL431651UNII-QG16H8A6ZHGLCKXJLCYIJMRB-UPRLRBBYSA-N(1S, 2R, 3S)-3-[2-(2-Hydroxyeth-1-yloxy)-4-methoxyphenyl)-1-(3,4-methylendioxyphenyl)-5-propoxyindane-2-carboxylic acid(1S, 2R, 3S)-3-[2-(2-Hydroxyeth-1-yloxy)-4-methoxyphenyl]-1-(3,4-methylendioxyphenyl)-5-propoxyindane-2-carboxylic acid
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 104 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 37
- 형식 전하
- 0
- 복잡도
- 747
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Endocrine DisruptorsPotential endocrine disrupting compound
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationCompounds and drugs that bind to and inhibit or block the activation of ENDOTHELIN RECECPTORS.
공급사7 곳
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TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
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