N-[(2S)-1-{4-[(2S)-2-(2,4-dichlorobenzenesulfonamido)-3-hydroxypropanoyl]piperazin-1-yl}-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 154220
• 分子式: C28H32Cl2N4O6S2
• 平均质量: 655.61288
• 单一同位素质量: 654.11403212
• SMILES: CC(C)C[C@@H](C(=O)N1CCN(CC1)C(=O)[C@H](CO)NS(=O)(=O)c1ccc(cc1Cl)Cl)NC(=O)c1cc2ccccc2s1
• Canonical SMILES: OC[C@@H](C(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc2c(s1)cccc2)CC(C)C)NS(=O)(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C28H32Cl2N4O6S2/c1-17(2)13-21(31-26(36)24-14-18-5-3-4-6-23(18)41-24)27(37)33-9-11-34(12-10-33)28(38)22(16-35)32-42(39,40)25-8-7-19(29)15-20(25)30/h3-8,14-15,17,21-22,32,35H,9-13,16H2,1-2H3,(H,31,36)/t21-,22-/m0/s1
• InChIKey: IVYQPSHHYIAUFO-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-{4-[(2S)-2-(2,4-dichlorobenzenesulfonamido)-3-hydroxypropanoyl]piperazin-1-yl}-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[(2S)-1-{4-[(2S)-2-(2,4-dichlorobenzenesulfonamido)-3-hydroxypropanoyl]piperazin-1-yl}-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
• 别名: (N-((1S)-1-{[4-((2S)-2-{[(2,4-Dichlorophenyl)sulfonyl]amino}-3-hydroxypropanoyl)-1-piperazinyl]carbonyl}-3-methylbutyl)-1-benzothiophene-2-carboxamide; GSK1016790A

登记号

• CAS号: 942206-85-1
• MDL号: MFCD12912413
• PubChem SID: 162248359
• PubChem CID: 23630211

理论计算性质

• Acid pKa: 9.0038185
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.3054123
• LogD (pH = 7.4): 3.2960832
• Log P: 3.305533
• 摩尔折射率: 161.547 cm^3
• 极化性: 64.37221 Å^3
• 极化表面积: 136.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL
• 外观: white solid

安全信息

• 德国WGK号: 1
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C28H32Cl2N4O6S2

详细说明

Sigma Aldrich - G0798

Biochem/physiol Actions
GSK1016790A is a novel and potent TRPV4 channel agonist. The TRPV4 (transient receptor potential vanilloid 4) member of the TRP superfamily has been implicated in numerous physiological processes. GSK1016790A elicited Ca2+ influx in mouse and human TRPV4 expressing HEK cells (EC50 values of 18 and 2.1 nM, respectively), and evoked a dose-dependent activation of TRPV4 whole-cell currents at concentrations above 1 nM. It is 300 fold more potent than 4a-PDD (Cat. No. P8014).