2-methoxyethyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate hydrate

• ChemBase编号: 154579
• 分子式: C27H31NO7
• 平均质量: 481.53754
• 单一同位素质量: 481.21005234
• SMILES: CC1=C(C(C2=C(N1)CC(CC2=O)c1ccccc1OC)c1cccc(c1)O)C(=O)OCCOC.O
• Canonical SMILES: COCCOC(=O)C1=C(C)NC2=C(C1c1cccc(c1)O)C(=O)CC(C2)c1ccccc1OC.O
• InChI: InChI=1S/C27H29NO6.H2O/c1-16-24(27(31)34-12-11-32-2)25(17-7-6-8-19(29)13-17)26-21(28-16)14-18(15-22(26)30)20-9-4-5-10-23(20)33-3;/h4-10,13,18,25,28-29H,11-12,14-15H2,1-3H3;1H2
• InChIKey: BOASXIAGFOONSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate hydrate
• IUPAC传统名: 2-methoxyethyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate hydrate
• 别名: 2-Methoxyethyl 1,4,5,6,7,8-hexahydro-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-3-quinolinecarboxylate; Hedgehog Pathway Inhibitor 1; HPI-1 hydrate; 1,4,5,6,7,8-Hexahydro-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-3-quinolinecarboxylic Acid 2-Methoxyethyl Ester Hydrate; HPI-1 Hydrate

登记号

• CAS号: 599150-20-6(anhydrous); 1262770-72-8
• MDL号: MFCD17215941
• PubChem SID: 162248717
• PubChem CID: 71311904

理论计算性质

• Acid pKa: 9.423936
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0434823
• LogD (pH = 7.4): 3.0490923
• Log P: 3.053283
• 摩尔折射率: 130.5009 cm^3
• 极化性: 49.55519 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: desiccated
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22-50/53
• 安全公开号: 60-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H400
• GHS警示性声明: P273
• 保存温度: 2-8°C

产品相关信息

• Empirical Formula (Hill Notation): C27H29NO6 · xH2O

详细说明

Sigma Aldrich - H1542

Biochem/physiol Actions
HPI-1 is a Hedgehog pathway inhibitor; Gli1/Gli2 inhibitor.

Toronto Research Chemicals - H671250

HPI-1 is a Hedgehog pathway inhibitor; Gli1/Gli2 inhibitor.

参考文献

• Fiaschi, M., et al.: Cancer Res., 69, 4810 (2009)
• Fiaschi, M., et al.: Cancer Res., 69, 4810 (2009)
• Arnold, L., et al.: J. Biol. Chem., 280, 43048 (2009)