N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide

• ChemBase编号: 154386
• 分子式: C16H14N4OS2
• 平均质量: 342.43856
• 单一同位素质量: 342.06090309
• SMILES: Cc1csc(n1)NC(=O)CSc1ccc(nn1)c1ccccc1
• Canonical SMILES: O=C(Nc1scc(n1)C)CSc1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C16H14N4OS2/c1-11-9-23-16(17-11)18-14(21)10-22-15-8-7-13(19-20-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,18,21)
• InChIKey: WJRWSLORVIHRNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide
• 别名: SID 56405457; VU0240551-1; VU0240551-2-D4; VU0240551; CID 7211972; N-(4-Methyl-2-thiazolyl)-2-[(6-phenyl-3-pyridazinyl)thio]-acetamide

登记号

• CAS号: 893990-34-6
• MDL号: MFCD05957363
• PubChem SID: 162248525
• PubChem CID: 7211972

理论计算性质

• Acid pKa: 10.662366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1069002
• LogD (pH = 7.4): 3.1066923
• Log P: 3.106918
• 摩尔折射率: 95.3837 cm^3
• 极化性: 36.57465 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >20 mg/mL
• 外观: powder

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H14N4OS2

详细说明

Sigma Aldrich - V3890

Biochem/physiol Actions
VU0240551 is a potent, selective KCC2 inhibitor. KCC2 is a potassium-chloride exchanger expressed specifically in neurons. KCC2 functions to lower intracellular chloride concentrations below the electrochemical potential of the cells, thereby increasing the hyperexcitability of the neurons. KCC2 activity enhances GABA and other inhibitory neurotransmission and is implicated in pain processing. VU0240551 was discovered in a high-throughput screen, followed by directed medicinal chemistry. VU0240551 is selective for KCC2 over NKCC1. VU0240551 binds competitively to the K+ site and binds noncompetitively to the Cl- site. VU0240551 is the only small molecule with specificity for a KCC family member.