기본 정보
- CAS
439087-18-0- 표준 SMILES
CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NCC(=O)O)c3ccccc3)cc2S(=O)(=O)C1- InChIKey
XFLQIRAKKLNXRQ-UUWRZZSWSA-N- 분자식
- C36H45N3O7S2
- 평균 분자량
- 695.9 g/mol
- 단동위원소 질량
- 695.26989313
개요
Elobixibat has been used in trials studying the treatment and basic science of Dyslipidemia, Constipation, Chronic Constipation, Functional Constipation, and Chronic Idiopathic Constipation.
이름 및 식별자
- 우선 이름
- Elobixibat
- IUPAC
- 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid
- 현지명
- 엘로비시밧
- 영어명
- Elobixibat
- 분자식
- C36H45N3O7S2
- 분자량
- 695.89
이름 및 동의어
Elobixibat439087-18-0GooficeAZD7806AZD-7806A3309865UEK4EJCDTXSID00195985A-3309Glycine, (2R)-N-(2-((3,3-dibutyl-2,3,4,5-tetrahydro-7-(methylthio)-1,1-dioxido-5-phenyl-1,5-benzothiazepin-8-yl)oxy)acetyl)-2-phenylglycyl-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydrobenzo[b][1,4]thiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acidelobixibatum
이름 더 보기
엘로비시밧A 3309AJG-533)ElosibatElobixibat (G)2H5]-ElobixibatElobixibathydrateElobixibat In-HouseElobixibat (A-3309
2-(((2R)-2-((2-((3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydrobenzo(b)(1,4)thiazepin-8-yl)oxy)acetyl)amino)-2-phenylacetyl)amino)acetic acidRefChem:590717DTXCID401184762-((2R)-2-(2-((3,3-dibutyl-7-(methylsulfanyl)-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1lambda6,5-benzothiazepin-8-yl)oxy)acetamido)-2-phenylacetamido)acetic acid(R)-(2-(2-((3,3-dibutyl-7-(methylthio)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-8-yl)oxy)acetamido)-2-phenylacetyl)glycine2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acidMS-31154CS-0009139
물성
구조 계산 물성
- XLogP
- 7.1
- 극성 표면적
- 176 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 48
- 형식 전하
- 0
- 복잡도
- 1,140
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 끓는 점
- 969.6 · 969.6±65.0 °C(Predicted)
- 밀도
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- DMSO에 용해됨
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 3.2 · 3.20±0.10(Predicted)
- 색상
- White to off-white
- InChIKey
- XFLQIRAKKLNXRQ-UUWRZZSWSA-N
- SMILES
- C(O)(=O)CNC(=O)[C@@H](C1=CC=CC=C1)NC(COC1C=C2S(=O)(=O)CC(CCCC)(CCCC)CN(C3=CC=CC=C3)C2=CC=1SC)=O
화학 및 산업
약리 정보
ATC Code
A - Alimentary tract and metabolism
QA - Alimentary tract and metabolism
응용 분야
용도Elobixibat, is an ileal sodium-dependent bile acid transporter ( IBAT) inhibitor, used for the treatment of chronic constipation and irritable bowel syndrome with constipation (IBS-C).
공급사60 곳
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
湖北研科时代科技有限公司15780669880 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
南京正济医药研究有限公司0512-62750571 · [email protected]
江西瑞威尔生物科技有限公司18502728206 · [email protected]
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
南京圣亿来化工有限公司19951936396 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
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