1-{1-[(4-{7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-yl}phenyl)methyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one trifluoroacetic acid hydrate

• ChemBase编号: 153848
• 分子式: C36H32F3N7O4
• 平均质量: 683.6789896
• 单一同位素质量: 683.2467872
• SMILES: c1ccc(cc1)c1c(nc2cc3c(cc2n1)[nH]cn3)c1ccc(cc1)CN1CCC(CC1)n1c2ccccc2[nH]c1=O.C(=O)(C(F)(F)F)O.O
• Canonical SMILES: OC(=O)C(F)(F)F.O=c1[nH]c2c(n1C1CCN(CC1)Cc1ccc(cc1)c1nc3cc4nc[nH]c4cc3nc1c1ccccc1)cccc2.O
• InChI: InChI=1S/C34H29N7O.C2HF3O2.H2O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33;3-2(4,5)1(6)7;/h1-13,18-19,21,25H,14-17,20H2,(H,35,36)(H,39,42);(H,6,7);1H2
• InChIKey: CRRPFKCJZALCLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-{7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-yl}phenyl)methyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one trifluoroacetic acid hydrate
• IUPAC传统名: 1-{1-[(4-{7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-yl}phenyl)methyl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one trifluoroacetic acid hydrate
• 别名: 1,3-Dihydro-1-(1-((4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)phenyl)methyl)-4-piperidinyl)-2H-benzimidazol-2-one trifluoroacetate salt hydrate; Akt Inhibitor VIII trifluoroacetate salt hydrate; Akti-1/2 trifluoroacetate salt hydrate; Akt1/2 kinase inhibitor

登记号

• MDL号: MFCD08705407
• PubChem SID: 24891133; 162247987
• PubChem CID: 16218954

理论计算性质

• Acid pKa: 11.815566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1382613
• LogD (pH = 7.4): 5.1158957
• Log P: 5.6199303
• 摩尔折射率: 163.0057 cm^3
• 极化性: 67.3554 Å^3
• 极化表面积: 90.04 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: yellow 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): C34H29N7O · xC2HF3O2 · yH2O

详细说明

Sigma Aldrich - A6730

Application
Akt plays a role in signal transduction pathways of cell proliferation, apoptosis, angiogenesis, and diabetes. Akt1 and Akt2 dual kinase inhibitors are capable of sensitizing tumor cells to certain apoptotic stimuli, and inhibit Akt phosphorylation in vivo. Akt1 kinase activity and its regulation by extracellular signaling factors in vivo in hematopoietic cells suggests the activation of AKT1 involves intracellular translocation of the kinase from cytosol to membrane.
Biochem/physiol Actions
Isozyme selective Akt1/2 kinase inhibitor. In in vitro kinase assays, Akt1/2 kinase inhibitor shows IC50 = 58 nM, 210 nM, and 2.12 mM for Akt1, Akt2, and Akt3, respectively, The inhibition appears to be pleckstrin homology (PH) domain-dependent and the Akt1/2 kinase inhibitor has no inhibitory effect against PH domain-lacking Akts, or other closely related AGC family kinases, PKA, PKC, and SGK, even at concentrations as high as 50 μM.