| 1132672-29-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并吡啶类
• CAS: 1132672-29-7
• 化学式: C₂₃H₂₂BrN₅O₄S
• 分子量: 544.429
• InChiKey: CNEBJBJJHAQEPU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.43
• 重原子数：
  34.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  116.98
• 氢给体数：
  4.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  在 三氟乙酸 作用下， 反应 12.0h， 生成 5-bromo-13-[2-(2-hydroxyethylamino)-4-oxo-1H-imidazol-5-ylidene]-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-trien-9-one
  参考文献：
  名称：

  Synthesis and CHK1 inhibitory potency of Hymenialdisine analogues

  摘要：

  A series of thieno[3,2-b]pyrroloazepinones derivatives related to Hymenialdisine were prepared and tested for CHK1 inhibitory activity. Nanomolar inhibitions were achieved when electron-withdrawing substituents were introduced at position 3 of the thiophene ring. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.001
• 作为产物：
  描述：

  3-bromo-4-(4-methoxybenzyl)-9-(5-oxo-2-thioxoimidazolidin-4-ylidene)-6,7,8,9-tetrahydrothieno[2',3':4,5]pyrrolo[2,3-c]azepin-5(4H)-one 、 C.I.酸性橙108 在 叔丁基过氧化氢 作用下， 以 乙醇 为溶剂， 反应 8.0h， 生成
  参考文献：
  名称：

  Synthesis and CHK1 inhibitory potency of Hymenialdisine analogues

  摘要：

  A series of thieno[3,2-b]pyrroloazepinones derivatives related to Hymenialdisine were prepared and tested for CHK1 inhibitory activity. Nanomolar inhibitions were achieved when electron-withdrawing substituents were introduced at position 3 of the thiophene ring. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.001