5-(4-chlorophenyl)-3-phenylpent-2-enoic acid

• ChemBase编号: 154745
• 分子式: C17H15ClO2
• 平均质量: 286.7528
• 单一同位素质量: 286.0760574
• SMILES: c1ccc(cc1)/C(=C\C(=O)O)/CCc1ccc(cc1)Cl
• Canonical SMILES: OC(=O)/C=C(\c1ccccc1)/CCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H15ClO2/c18-16-10-7-13(8-11-16)6-9-15(12-17(19)20)14-4-2-1-3-5-14/h1-5,7-8,10-12H,6,9H2,(H,19,20)
• InChIKey: LLJYFDRQFPQGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenyl)-3-phenylpent-2-enoic acid
• IUPAC传统名: 5-(4-chlorophenyl)-3-phenylpent-2-enoic acid
• 别名: 5-(4-Chloro-phenyl)-3-phenyl-pent-2-enoic acid; PS48

登记号

• CAS号: 1180676-32-7
• MDL号: MFCD17215962
• PubChem SID: 162248883
• PubChem CID: 44141940

理论计算性质

• Acid pKa: 4.59182
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1047344
• LogD (pH = 7.4): 2.329152
• Log P: 5.0624666
• 摩尔折射率: 81.4437 cm^3
• 极化性: 31.249666 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >20 mg/mL
• 外观: white to off-white powder

安全信息

• 保存条件: protect from light
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• RID/ADR: UN 3077 9/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H15ClO2

详细说明

Sigma Aldrich - P0022

Biochem/physiol Actions
PS48 is a PDK1 (phosphoinositide-dependent protein kinase 1) activator which binds to the HM/PIF binding pocket rather than the ATP-binding site. PS48 is one of only a few truly allosteric compounds targeting a regulatory binding site on a protein kinase catalytic domain that is not adjacent to or overlapping with the ATP-binding site.