3-(4-methoxybenzoyl)-2-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-indole

• ChemBase编号: 72757
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1ccc2c(c1)c(c(n2CCN1CCOCC1)C)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)c1c(C)n(c2c1cccc2)CCN1CCOCC1
• InChI: InChI=1S/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-28-16-14-24/h3-10H,11-16H2,1-2H3
• InChIKey: MEUQWHZOUDZXHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxybenzoyl)-2-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-indole
• IUPAC传统名: 3-(4-methoxybenzoyl)-2-methyl-1-[2-(morpholin-4-yl)ethyl]indole; pravadoline
• 别名: WIN 48098; Pravadoline(WIN 48098); (4-Methoxyphenyl)(2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)methanone; (4-Methoxyphenyl)[2-methyl-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl]methanone; Pravadoline

登记号

• CAS号: 92623-83-1
• MDL号: MFCD00864378
• PubChem SID: 162037678
• PubChem CID: 56463

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5740738
• LogD (pH = 7.4): 3.5476563
• Log P: 3.597071
• 摩尔折射率: 111.3232 cm^3
• 极化性: 43.950245 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C

药理学性质

• 作用靶点: COX

产品相关信息

• 纯度: 95+%; 97%
• 成盐信息: Free Base

详细说明

Selleck Chemicals - S1588

Research Area: Neurological Disease
Biological Activity:
Pravadoline (WIN 48098) is an antiinflammatory and analgesic compound with an IC50 of 4.9 µM for inhibition of the synthesis of prostaglandins (PGs) in mouse brain. Pravadoline (WIN 48098) is related in structure to non-steroidal antinflammtory agents such as indometacin. Pravadoline (WIN 48098) was developed in the 1980s as a new antiinflammatory and prostaglandin synthesis inhibitor, acting through inhibition of the enzyme cyclooxygenase (COX). [1][2]References on Pravadoline (WIN 48098)[1] J Pharmacol Exp Ther., 1990 Nov, 255(2):511-22.[2] http://en.wikipedia.org/wiki/Pravadoline, ,

Toronto Research Chemicals - P701180

An antiinflammatory and analgesic drug.

参考文献

• http://en.wikipedia.org/wiki/Pravadoline
• Huffman, J., et al.: Bioorg. Med. Chem., 11, 539 (2003)
• Mazzoni, O., et al.: Chem. Biol. Drug Des., 75, 106 (2003)