N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide

• ChemBase编号: 3347
• 分子式: C11H12ClN3O2S
• 平均质量: 285.74988
• 单一同位素质量: 285.03387532
• SMILES: c1nccc2c(Cl)ccc(c12)S(=O)(=O)NCCN
• Canonical SMILES: NCCNS(=O)(=O)c1ccc(c2c1cncc2)Cl
• InChI: InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2
• InChIKey: OGKYMFFYOWUTKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide
• IUPAC传统名: C11H12ClN3O2S
• 别名: N-(2-Aminoethyl)-5-Chloroisoquinoline-8-Sulfonamide; N-(2-Aminoethyl)-5-chloro-8-isoquinolinesulfonamide; 8-[N-(2-Aminoethyl)sulphamoyl]-5-chloroisoquinoline; CKI-7; N-(2-Aminoethyl)-5-chloroisoquinoline-8-sulphonamide

登记号

• CAS号: 120615-25-0
• MDL号: MFCD00269886
• PubChem SID: 160966788; 46505981
• PubChem CID: 129236

理论计算性质

JChem

• Acid pKa: 9.557322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5472498
• LogD (pH = 7.4): -1.3107704
• Log P: -0.10191992
• 摩尔折射率: 70.1605 cm^3
• 极化性: 29.312641 Å^3
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.12
• LOG S: -3.19
• 溶解度: 1.84e-01 g/l

分子性质

理化性质

• 溶解度: Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 188-190°C; 188-190°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Toxic/Harmful/Keep Cold

详细说明

DrugBank - DB03693

Drug information: experimental

Apollo Scientific Ltd - OR0885T

CKI-7 has potent inhibitory action against casein kinase 1 with respect to ATP binding and a much weaker effect on casein kinase 2 and other protein kinases.

Toronto Research Chemicals - A608850

Found to have a potent inhibitory action against casein kinase 1 completely with respect to ATP and a much weaker effect on casein kinase 2 and other protein kinases.

参考文献

• Hidaka, H., et al.: J. Biol. Chem., 264, 9, 4924 (1989)