| 1331747-12-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• CAS: 1331747-12-6
• 化学式: C₁₇H₁₈N₄O
• 分子量: 294.356
• InChiKey: PLUKAENXCNNZFQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.86
• 重原子数：
  22.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  70.67
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  、 3,4-二氯-1,2-苯二胺 在 sodium hydrogensulfite 作用下， 以 N,N-二甲基乙酰胺 为溶剂， 反应 21.0h， 生成 N-[[5-[3-(4,5-dichloro-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-4-methylpyridin-3-yl]methyl]ethanamine
  参考文献：
  名称：

  Discovery of indazoles as inhibitors of Tpl2 kinase

  摘要：

  Synthesis, modeling and structure-activity relationship of indazoles as inhibitors of Tpl2 kinase are described. From a high throughput screening effort, we identified an indazole hit compound 5 that has a single digit micromolar Tpl2 activity. Through SAR modifications at the C3 and C5 positions of the indazole, we discovered compound 31 with good potency in LANCE assay and cell-based p-Erk assay. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.06.065
• 作为产物：
  描述：

  5-iodo-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole-3-carbaldehyde 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium phosphate 、 四(三苯基膦)钯 、 potassium acetate 作用下， 以 N,N-二甲基乙酰胺 、 水 为溶剂， 反应 7.0h， 生成
  参考文献：
  名称：

  Discovery of indazoles as inhibitors of Tpl2 kinase

  摘要：

  Synthesis, modeling and structure-activity relationship of indazoles as inhibitors of Tpl2 kinase are described. From a high throughput screening effort, we identified an indazole hit compound 5 that has a single digit micromolar Tpl2 activity. Through SAR modifications at the C3 and C5 positions of the indazole, we discovered compound 31 with good potency in LANCE assay and cell-based p-Erk assay. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.06.065