N-[[5-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-4-methylpyridin-3-yl]methyl]ethanamine | 1331746-93-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: N-[[5-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-4-methylpyridin-3-yl]methyl]ethanamine
• CAS: 1331746-93-0
• 化学式: C₂₅H₂₆N₆
• 分子量: 410.522
• InChiKey: XUMNCOMGJUUQAN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  82.3
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1-(tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carbaldehyde 在 potassium phosphate 、 四(三苯基膦)钯 、 sodium hydrogensulfite 作用下， 以 N,N-二甲基乙酰胺 、 水 为溶剂， 反应 26.0h， 生成 N-[[5-[3-(5,6-dimethyl-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

文献信息

• Discovery of indazoles as inhibitors of Tpl2 kinase
  作者：Yonghan Hu、Derek Cole、Rajiah Aldrin Denny、David R. Anderson、Manus Ipek、Yike Ni、Xiaolun Wang、Suvit Thaisrivongs、Timothy Chamberlain、J. Perry Hall、Julie Liu、Michael Luong、Lih-Ling Lin、Jean-Baptiste Telliez、Ariamala Gopalsamy

  DOI：10.1016/j.bmcl.2011.06.065

  日期：2011.8

  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.