4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridine

• ChemBase编号: 154326
• 分子式: C20H13FN4O2
• 平均质量: 360.3412232
• 单一同位素质量: 360.1022539
• SMILES: c1cc(ccc1c1[nH]c(c(n1)c1ccc(cc1)F)c1ccncc1)[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(cc1)c1nc([nH]c1c1ccncc1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C20H13FN4O2/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(8-4-15)25(26)27/h1-12H,(H,23,24)
• InChIKey: BGIYKDUASORTBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridine; 4-[5-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-4-yl]pyridine
• IUPAC传统名: 4-[5-(4-fluorophenyl)-2-(4-nitrophenyl)-3H-imidazol-4-yl]pyridine; 4-[5-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-4-yl]pyridine
• 别名: 4-(4-Fluorophenyl)-2-(4-nitrophenyl)-5-(4-pyridyl)-1H-imidazole; PD 169316; 4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridine; 4-[5-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-4-yl]pyridine; PD-169316

登记号

• CAS号: 152121-53-4
• MDL号: MFCD12405019
• PubChem SID: 24278156; 162248465
• PubChem CID: 4712

理论计算性质

• Acid pKa: 11.798662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2508125
• LogD (pH = 7.4): 4.3435416
• Log P: 4.344862
• 摩尔折射率: 109.2765 cm^3
• 极化性: 39.916897 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL; H2O: insoluble
• 外观: light orange solid

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-37/38-41
• 安全公开号: 26-39
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H318-H335
• GHS警示性声明: P261-P280-P301 + P310-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... MAPK14(1432)

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C20H13FN4O2

详细说明

Sigma Aldrich - P9248

Biochem/physiol Actions
Potent, cell-permeable and selective p38 MAP kinase inhibitor (IC50 = 89 nM).

Toronto Research Chemicals - P217600

PD 169316 is a highly selective, potent inhibitor of p38 MAP kinase. PD 169316 inhibits transforming growth factor β-induced Smad signaling in human ovarian cancer cells. PD 169316 acts as an an endogenous suppressor of apoptosis by mimicking CD9, a membr

参考文献

• Fu, Y. et al.: Bioche,. Biophys. Res. Comm., 310, 391 (2003)
• Krishnamoorthy, M. et al.: J. Biochem., 145, 177 (2003)
• Schwertz, H. et al.: Proteomics, 7, 24 (2003)