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135159-51-2 分子结构
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4-{[1-(dimethylamino)-3-{2-[2-(3-methoxyphenyl)ethyl]phenoxy}propan-2-yl]oxy}-4-oxobutanoic acid hydrochloride

ChemBase编号:73237
分子式:C24H32ClNO6
平均质量:465.96698
单一同位素质量:465.19181543
SMILES和InChIs

SMILES:
c1(CCc2cc(ccc2)OC)ccccc1OCC(OC(=O)CCC(=O)O)CN(C)C.Cl
Canonical SMILES:
COc1cccc(c1)CCc1ccccc1OCC(OC(=O)CCC(=O)O)CN(C)C.Cl
InChI:
InChI=1S/C24H31NO6.ClH/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3;/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27);1H
InChIKey:
POQBIDFFYCYHOB-UHFFFAOYSA-N

引用这个纪录

CBID:73237 http://www.chembase.cn/molecule-73237.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
4-{[1-(dimethylamino)-3-{2-[2-(3-methoxyphenyl)ethyl]phenoxy}propan-2-yl]oxy}-4-oxobutanoic acid hydrochloride
IUPAC传统名
sarpogrelate hydrochloride
4-{[1-(dimethylamino)-3-{2-[2-(3-methoxyphenyl)ethyl]phenoxy}propan-2-yl]oxy}-4-oxobutanoic acid hydrochloride
别名
Sarpogrelate hydrochloride
Anplag
Butanedioic acid 1-[2-(dimethylamino)-1-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]ethyl] ester hydrochloride
MCI 9042
Succinic acid mono-(1-dimethylaminomethyl-2-(2-[2-(3-methoxyphenyl)et hyl]phenoxy)ethyl) ester hydrochloride
Sarpogrelate hydrochloride
CAS号
135159-51-2
MDL号
MFCD00887582
PubChem SID
162038157
PubChem CID
444005

理论计算性质

理论计算性质

JChem
Acid pKa 3.7819445  质子受体
质子供体 LogD (pH = 5.5) 1.1198967 
LogD (pH = 7.4) 1.0684103  Log P 1.1228089 
摩尔折射率 117.349 cm3 极化性 46.033474 Å3
极化表面积 85.3 Å2 可自由旋转的化学键 14 
里宾斯基五规则 true 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
deionized water: ≥5 mg/mL expand 查看数据来源
Methanol expand 查看数据来源
Water expand 查看数据来源
外观
solid expand 查看数据来源
White Solid expand 查看数据来源
熔点
145-148°C expand 查看数据来源
保存条件
-20°C expand 查看数据来源
desiccated expand 查看数据来源
Refrigerator expand 查看数据来源
欧盟危险性物质标志
环境危害性(Nature polluting) 环境危害性(Nature polluting) (N) expand 查看数据来源
有害性(Harmful) 有害性(Harmful) (Xn) expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
危险公开号
22-50/53 expand 查看数据来源
安全公开号
60-61 expand 查看数据来源
GHS危险品标识
GHS07 expand 查看数据来源
GHS09 expand 查看数据来源
GHS警示词
Warning expand 查看数据来源
GHS危险声明
H302-H400 expand 查看数据来源
GHS警示性声明
P273 expand 查看数据来源
保存温度
room temp expand 查看数据来源
作用靶点
Serotonin receptor expand 查看数据来源
生物活性机理
5HT(2A) receptor antagonist expand 查看数据来源
Platelet aggregation inhibitor expand 查看数据来源
纯度
≥98% (HPLC) expand 查看数据来源
成盐信息
HCl expand 查看数据来源
hydrochloride expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
应用领域
Antithrombotic expand 查看数据来源
Empirical Formula (Hill Notation)
C24H31NO6.HCl expand 查看数据来源

详细说明

详细说明

Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich TRC TRC
Selleck Chemicals -  S2019 external link
Biological Activity:
Sarpogrelate hydrochloride is a selective 5-HT2A receptor antagonist to 5-HT2A, 5-HT2C and 5-HT2B receptors with pKi of 8.52, 7.43 and 6.57, respectively.Sarpogrelate hydrochloride reveals selectivity over 5-HT1, 5-HT3, 5-HT4 H1, H2, M3, α1-adrenergic, α2-adrenergic and β-adrenergic receptors. Additionally, Sarpogrelate hydrochloride displays cardioprotective activity in vivo. [1] Sarpogrelate hydrochloride improves vascular function in patients with peripheral arterial disease. Sarpogrelate hydrochloride blocks serotonin-induced platelet aggregation, and has applications in the treatment of many diseases including diabetes mellitus, Buerger’s disease, Raynaud’s disease, coronary artery disease, angina pectoris, and atherosclerosis. [2]References on Sarpogrelate HCl[1] J Cardiovasc Pharmacol., 2007, 49(4):221-7[2] http://en.wikipedia.org/wiki/Sarpogrelate, ,
Sigma Aldrich -  S5451 external link
Biochem/physiol Actions
Sarapogrelate hydrochloride is a potent and selective 5-HT2A receptor antagonist. It exhibits analgesic effects in numerous animal studies.1
Toronto Research Chemicals -  S142300 external link
Sarpogrelate hydrochloride is a potent and selective 5-HT2A receptor antagonist and is used as an antiplatelet agent. It has been reported to increase erythrocyte deformability and suppress shear stress-induced hemolysis.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Miyazaki M, et al. J Cardiovasc Pharmacol. 2007;49(4):221-7.
  • Skoularigis, J., et al.: Am. J. Cardiol., 71, 587 (1993)
  • Hara, H., et al.: Thromb. Haemost., 66, 484 (1993)
  • Nagatomo, T., et al.: Pharmacol. Ther., 104, 59 (1993)
  • Kikumoto, R. et al. , J. Med. Chem. , 1990, 33 , 1818, (synth, pharmacol)
  • Hara, H. et al. , Arzneim.-Forsch. , 1991, 41 , 616, (pharmacol)
  • Hara, H. et al. , Thromb. Haemostasis , 1991, 66 , 484, (pharmacol)
  • Rabasseda, X. et al. , Drugs of Today (Barcelona) , 1994, 30 , 43, (rev)
  • Kanamori, A. et al. , Life Sci. , 1994, 55 , PL365, (pharmacol)
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专利

专利

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