5-(1,3-benzothiazol-2-yl)-3-ethyl-2-{2-[methyl(phenyl)amino]ethenyl}-1-phenyl-1H-1,3-benzodiazol-3-ium iodide

• ChemBase编号: 153854
• 分子式: C31H27IN4S
• 平均质量: 614.54235
• 单一同位素质量: 614.10011588
• SMILES: CC[n+]1c2cc(ccc2n(c1/C=C/N(C)c1ccccc1)c1ccccc1)c1nc2ccccc2s1.[I-]
• Canonical SMILES: CC[n+]1c(/C=C/N(c2ccccc2)C)n(c2c1cc(cc2)c1nc2c(s1)cccc2)c1ccccc1.[I-]
• InChI: InChI=1S/C31H27N4S.HI/c1-3-34-28-22-23(31-32-26-16-10-11-17-29(26)36-31)18-19-27(28)35(25-14-8-5-9-15-25)30(34)20-21-33(2)24-12-6-4-7-13-24;/h4-22H,3H2,1-2H3;1H/q+1;/p-1
• InChIKey: NAYRELMNTQSBIN-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 5-(1,3-benzothiazol-2-yl)-3-ethyl-2-{2-[methyl(phenyl)amino]ethenyl}-1-phenyl-1H-1,3-benzodiazol-3-ium iodide
• IUPAC传统名: 6-(1,3-benzothiazol-2-yl)-1-ethyl-2-{2-[methyl(phenyl)amino]ethenyl}-3-phenyl-1,3-benzodiazol-1-ium iodide
• 别名: 5-(2-Benzothiazolyl)-3-ethyl-2-[2-(methylphenylamino)ethenyl]-1-phenyl-1H-benzimidazolium iodide

登记号

• CAS号: 681281-88-9
• MDL号: MFCD00570739
• PubChem SID: 24724416; 162247993
• PubChem CID: 5719375

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.030211
• LogD (pH = 7.4): 4.0303245
• Log P: 4.030326
• 摩尔折射率: 180.1328 cm^3
• 极化性: 60.70124 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 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: orange solid

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C31H27IN4S

详细说明

Sigma Aldrich - B2311

Biochem/physiol Actions
5-(2-Benzothiazolyl)-3-ethyl-2-[2-(methylphenylamino)-ethenyl]-1-phenyl-1H-benzimidazolium or Akt Inhibitor IV is a cell-permeable benzimidazole compound that inhibits Akt phosphorylation/activation by targeting the ATP binding site of a kinase upstream of Akt, but downstream of PI3K. Shown to block Akt-mediated FOXO1a nuclear export (IC₅₀ = 0.625μM) and cell proliferation (IC₅₀ < 1.25μM) in 786-O cells. Unlike phosphatidylinositol analog-based Akt inhibitors, this inhibitor does not affect PI3K.