| 1015460-82-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• CAS: 1015460-82-8
• 化学式: C₂₈H₂₈ClN₃O₃
• 分子量: 490.002
• InChiKey: IAWUNGUQACZQHV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.43
• 重原子数：
  35.0
• 可旋转键数：
  7.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  63.57
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 吡啶盐酸盐 作用下， 生成 4-(2-chlorophenyl)-8-[4-(dimethylamino)butyl]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
  参考文献：
  名称：

  Synthesis and structure–activity relationships of soluble 8-substituted 4-(2-chlorophenyl)-9-hydroxypyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of the Wee1 and Chk1 checkpoint kinases

  摘要：

  Pyrrolo[3,4-c]carbazoles bearing solubilising basic side chains at the 8-position retain potent Weel and Chk1 inhibitory properties in isolated enzyme assays, and evidence of G2/M checkpoint abrogation in several cellular assays. Co-crystal structure studies confirm that the primary binding to the Weel enzyme is as described previously, with the C-8 side chains residing in an area of bulk tolerance. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.12.046
• 作为产物：
  描述：

  、 二甲胺 以 N,N-二甲基乙酰胺 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and structure–activity relationships of soluble 8-substituted 4-(2-chlorophenyl)-9-hydroxypyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of the Wee1 and Chk1 checkpoint kinases

  摘要：

  Pyrrolo[3,4-c]carbazoles bearing solubilising basic side chains at the 8-position retain potent Weel and Chk1 inhibitory properties in isolated enzyme assays, and evidence of G2/M checkpoint abrogation in several cellular assays. Co-crystal structure studies confirm that the primary binding to the Weel enzyme is as described previously, with the C-8 side chains residing in an area of bulk tolerance. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.12.046