4-[5-Oxo-2-thioxo-imidazolidin-(4Z)-ylidene]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one | 649554-70-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - Pyrroloazepines
• 英文名称: 4-[5-Oxo-2-thioxo-imidazolidin-(4Z)-ylidene]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one
• 英文别名: (4Z)-4-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
• CAS: 649554-70-1
• 化学式: C₁₁H₁₀N₄O₂S
• 分子量: 262.292
• InChiKey: OOXFIAGULAASIY-VURMDHGXSA-N

物化性质

• 密度：
  1.61±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  18
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  118
• 氢给体数：
  4
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-[5-Oxo-2-thioxo-imidazolidin-(4Z)-ylidene]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one 在 叔丁基过氧化氢 、 ammonium hydroxide 作用下， 以 乙醇 为溶剂， 以74%的产率得到(Z)-debromohymenialdisine
  参考文献：
  名称：

  An expeditious multigram preparation of the marine protein kinase inhibitor debromohymenialdisine

  摘要：

  A short synthesis of the protein kinase inhibitor debromohymenialdisine is described, which allowed the preparation of several grams of the desired compound. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2003.10.074
• 作为产物：
  描述：

  乙基N-(1H-吡咯-2-基羰基)-beta-丙氨酸酯 在 sodium hydroxide 、 三氟化硼乙醚 、 三乙胺 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 生成 4-[5-Oxo-2-thioxo-imidazolidin-(4Z)-ylidene]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one
  参考文献：
  名称：

  An expeditious multigram preparation of the marine protein kinase inhibitor debromohymenialdisine

  摘要：

  A short synthesis of the protein kinase inhibitor debromohymenialdisine is described, which allowed the preparation of several grams of the desired compound. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2003.10.074

文献信息

• WNT SIGNALLING INHIBITORS, AND METHODS FOR MAKING AND USING THEM
  申请人：Wrasidlo Wolfgang

  公开号：US20100203113A1

  公开（公告）日：2010-08-12

  The invention provides dBHD-based compositions and dBHD analog compositions, and pharmaceutical compositions comprising them, e.g., in the form of liposomes and nanoparticles comprising them, and methods of making and using them. In one embodiment, these dBHD analogs are used to inhibit a dysfunctional stem cell and/or a cancer (tumor) stem cell.
• US8304408B2
  申请人：——

  公开号：US8304408B2

  公开（公告）日：2012-11-06
• An expeditious multigram preparation of the marine protein kinase inhibitor debromohymenialdisine
  作者：Bernard Portevin、Roy M. Golsteyn、Alain Pierré、Guillaume De Nanteuil

  DOI：10.1016/j.tetlet.2003.10.074

  日期：2003.12

  A short synthesis of the protein kinase inhibitor debromohymenialdisine is described, which allowed the preparation of several grams of the desired compound. (C) 2003 Elsevier Ltd. All rights reserved.