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155141-29-0 分子结构
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(2Z)-but-2-enedioic acid; 5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione

ChemBase编号:73051
分子式:C22H23N3O7S
平均质量:473.49892
单一同位素质量:473.12567109
SMILES和InChIs

SMILES:
c1cccc(n1)N(CCOc1ccc(cc1)CC1C(=O)NC(=O)S1)C.C(=O)(/C=C\C(=O)O)O
Canonical SMILES:
O=C1NC(=O)C(S1)Cc1ccc(cc1)OCCN(c1ccccn1)C.OC(=O)/C=C\C(=O)O
InChI:
InChI=1S/C18H19N3O3S.C4H4O4/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15;5-3(6)1-2-4(7)8/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey:
SUFUKZSWUHZXAV-BTJKTKAUSA-N

引用这个纪录

CBID:73051 http://www.chembase.cn/molecule-73051.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(2Z)-but-2-enedioic acid; 5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione
IUPAC传统名
maleic acid; rosiglitazone
别名
Rosiglitazone maleate
5-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)benzyl)thiazolidine-2,4-dione maleate
5-[[4-[2-(Methyl-2-pyridinylamino)ethoxy]phenyl]methyl]-2,4-thiazolidinedione (2Z)-2-Butenedioate
Avandia
BRL-49653c
Rosiglitazone Maleate
CAS号
155141-29-0
PubChem SID
162037971
PubChem CID
5281055

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
PubChem 5281055 external link

理论计算性质

理论计算性质

JChem
Acid pKa 6.844312  质子受体
质子供体 LogD (pH = 5.5) 2.151827 
LogD (pH = 7.4) 2.2077625  Log P 2.446348 
摩尔折射率 97.7899 cm3 极化性 37.403675 Å3
极化表面积 71.53 Å2 可自由旋转的化学键
里宾斯基五规则 true 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
DMSO expand 查看数据来源
Methanol expand 查看数据来源
Water (pH 2.3) expand 查看数据来源
外观
White To Off-White Solid expand 查看数据来源
熔点
122-123°C expand 查看数据来源
保存条件
-20°C expand 查看数据来源
-20°C Freezer expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
成盐信息
maleate expand 查看数据来源
Maleate expand 查看数据来源
质检报告
下载链接 expand 查看数据来源

详细说明

详细说明

Selleck Chemicals Selleck Chemicals TRC TRC
Selleck Chemicals -  S2505 external link
Research Area: Cardiovascular Disease
Biological Activity:
Rosiglitazone maleate (Avandia) is an anti-diabetic agent in the thiazolidinedione class of agents. Rosiglitazone maleate (Avandia) acts primarily by increasing insulin sensitivity. Rosiglitazone maleate (Avandia) improves glycemic control while reducing circulating insulin levels. Rosiglitazone is a member of the thiazolidinedione class of agents. They reduce glucose, fatty acid, and insulin blood concentrations. They work by binding to the peroxisome proliferator-activated receptors (PPARs). Thiazolidinediones enter the cell, bind to the nuclear receptors, and affect the expression of DNA. Rosiglitazone maleate (Avandia) also appears to have an anti-inflammatory effect in addition to its effect on insulin resistance. [1]
Toronto Research Chemicals -  R693500 external link
Insulin sensitizer; binds to peroxisome proliferator activated receptor gamma (PPAR- γ).

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • http://en.wikipedia.org/wiki/Rosiglitazone
  • Cantello, B.C.C., et al.: J. Med. Chem., 37, 3977 (1994)
  • Oakes, N.D., et al.: Diabetes, 43, 1203 (1994)
  • Balton, G.C., et al.: Xenobiotica, 26, 627 (1994)
  • Barman, J.A., et al.: Drugs, 57, 921 (1994)
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专利

专利

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互联网资源

互联网资源

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