(E)-4-(2-(4-nitro-1H-imidazol-5-yl)vinyl)benzonitrile

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: (E)-4-(2-(4-nitro-1H-imidazol-5-yl)vinyl)benzonitrile
• 英文别名: (E)-4-(2-(5-Nitro-1H-imidazol-4-yl)vinyl)benzonitrile；4-[(E)-2-(5-nitro-1H-imidazol-4-yl)ethenyl]benzonitrile
• 化学式: C₁₂H₈N₄O₂
• 分子量: 240.221
• InChiKey: IUGLBNUJPVKKRM-AATRIKPKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  98.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (E)-4-(2-(4-nitro-1H-imidazol-5-yl)vinyl)benzonitrile 在 钯 methanol-dichloromethane 作用下， 以 甲醇 为溶剂， 反应 24.0h， 以to leave the product as a yellow/brown solid (6 g, 69%)的产率得到(E)-4-(2-(5-amino-1H-imidazol-4-yl)vinyl)benzonitrile
  参考文献：
  名称：

  3-substituted-8-substituted-3H-imidazo[5,1-d][1,2,3,5]tetrazin-4-one compounds and their use

  摘要：

  本发明涉及治疗化合物领域，更具体地涉及以下式子的3-取代-8-取代-3H-咪唑[5,1-d][1,2,3,5]四唑-4-酮化合物（统称为38TM化合物），其中-A和-B如本文所定义。本发明还涉及包括此类化合物的制药组合物以及使用此类化合物和组合物在体外和体内抑制细胞增殖，治疗增殖性疾病如癌症等的用途，以及制备此类化合物的方法。

  公开号：

  US09024018B2
• 作为产物：
  描述：

  4-氰基苯甲醛 、 4-甲基-5-硝基咪唑 在 哌啶 作用下， 反应 24.0h， 以49%的产率得到(E)-4-(2-(4-nitro-1H-imidazol-5-yl)vinyl)benzonitrile
  参考文献：
  名称：

  [EN] 3-SUBSTITUTED-8-SUBSTITUTED-3H IMIDAZO[5,1-D][1,2,3,5-TETRAZIN-4-ONE COMPOUNDS AND THEIR USE
  [FR] COMPOSÉS 3H-IMIDAZO[5,1-D][1,2,3,5-TÉTRAZIN-4-ONE 3-SUBSTITUÉS-8-SUBSTITUÉS ET LEUR UTILISATION

  摘要：

  本发明一般涉及治疗化合物领域，更具体地涉及以下公式的3-取代-8-取代-3H-咪唑[5,1-d][1,2,3,5]四唑-4-酮化合物，其中-A和-B如本文所定义（统称为38TM化合物）：（1）。本发明还涉及包含这种化合物的药物组合物，以及利用这种化合物和组合物在体外和体内抑制细胞增殖，治疗增生性疾病如癌症等的用途，以及制备这种化合物的方法。

  公开号：

  WO2010149968A1

文献信息

• [EN] YAP1 INHIBITORS THAT TARGET THE INTERACTION OF YAP1 WITH OCT4<br/>[FR] INHIBITEURS DE YAP1 CIBLANT L'INTERACTION DE YAP1 AVEC OCT4
  申请人：H LEE MOFFITT CANCER CT & RES

  公开号：WO2018053446A1

  公开（公告）日：2018-03-22

  Binding of the transcriptional co-activator, YAP1, to the transcription factor Oct4, induces Sox2, which is a transcription actor necessary for the self-renewal of stem-like cells from non-small cell lung cancer. The WW domain of YAP1 binds to the PPxY motif of Oct4 to induce Sox2. Delivering a peptide corresponding to the WW domain could prevent the induction of Sox2 and stemness. Similarly, peptides and mimetics of the PPxY motif would be able to inhibit stemness. Disclosed are compounds that affect the Yap1:Oct4 interaction.

  转录共激活因子YAP1与转录因子Oct4的结合诱导Sox2，Sox2是非小细胞肺癌干细胞自我更新所必需的转录因子。YAP1的WW结构域与Oct4的PPxY基序结合以诱导Sox2。提供与WW结构域相对应的肽段可以阻止Sox2和干细胞特性的诱导。类似地，PPxY基序的肽段和模拟物能够抑制干细胞特性。揭示了影响Yap1:Oct4相互作用的化合物。
• 3-Substituted-8-Substituted-3H-Imidazo[5,1-d][1,2,3,5]tetrazin-4-one Compounds and Their Use
  申请人：Hummersone Marc Geoffery

  公开号：US20120083513A1

  公开（公告）日：2012-04-05

  The present invention pertains generally to the field of therapeutic compounds, and more specifically to 3-substituted-8-substituted-3H-imidazo[5,1-d][1,2,3,5]tetrazin-4-one compounds of the following formula, wherein -A and —B are as defined herein (collectively referred to herein as 38TM compounds): The present invention also pertains to pharmaceutical compositions comprising such compounds, and the use of such compounds and compositions, both in vitro and in vivo, to inhibit cell proliferation, and in the treatment of proliferative disorders such as cancer, etc., and methods of preparing such compounds.

  本发明涉及治疗化合物领域，更具体地涉及以下式子的3-取代-8-取代-3H-咪唑[5,1-d][1,2,3,5]四唑-4-酮化合物，其中-A和—B在此定义（统称为38TM化合物）：本发明还涉及包含这种化合物的制药组合物，以及在体内外使用这种化合物和组合物来抑制细胞增殖，治疗增殖性疾病如癌症等，以及制备这种化合物的方法。
• YAP1 inhibitors that target the interaction of YAP1 with OCT4
  申请人：H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC.

  公开号：US10906874B2

  公开（公告）日：2021-02-02

  Binding of the transcriptional co-activator, YAP1, to the transcription factor Oct4, induces Sox2, which is a transcription actor necessary for the self-renewal of stem-like cells from non-small cell lung cancer. The WW domain of YAP1 binds to the PPxY motif of Oct4 to induce Sox2. Delivering a peptide corresponding to the WAV domain could prevent the induction of Sox2 and stemness. Similarly, peptides and mimetics of the PPxY motif would be able to inhibit stemness. Disclosed are compounds that affect the Yap1:Oct4 interaction.

  转录共激活因子YAP1与转录因子Oct4结合可诱导Sox2，Sox2是非小细胞肺癌干样细胞自我更新所必需的转录因子。YAP1的WW结构域与Oct4的PPxY基序结合，诱导Sox2。输送与WAV结构域相对应的多肽可阻止Sox2的诱导和干性。同样，PPxY基团的多肽和模拟物也能抑制干性。已公开的化合物会影响Yap1与Oct4的相互作用。
• YAP1 inhibitors that target the interaction of YAP1 with Oct4
  申请人：H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC.

  公开号：US11530182B2

  公开（公告）日：2022-12-20

  Binding of the transcriptional co-activator, YAP1, to the transcription factor Oct4, induces Sox2, which is a transcription actor necessary for the self-renewal of stem-like cells from non-small cell lung cancer. The WW domain of YAP1 binds to the PPxY motif of Oct4 to induce Sox2. Delivering a peptide corresponding to the WW domain could prevent the induction of Sox2 and stemness. Similarly, peptides and mimetics of the PPxY motif would be able to inhibit sternness. Disclosed are compounds that affect the Yap1:Oct4 interaction.

  转录共激活因子YAP1与转录因子Oct4结合可诱导Sox2，Sox2是非小细胞肺癌干样细胞自我更新所必需的转录因子。YAP1的WW结构域与Oct4的PPxY基序结合，诱导Sox2。输送与WW结构域相对应的多肽可以阻止Sox2的诱导和干性。同样，PPxY基团的多肽和模拟物也能抑制干性。已公开的化合物会影响 Yap1:Oct4 的相互作用。
• 3-SUBSTITUTED-8-SUBSTITUTED-3H IMIDAZO[5,1-D][1,2,3,5-TETRAZIN-4-ONE COMPOUNDS AND THEIR USE
  申请人：Pharminox Limited

  公开号：EP2445915A1

  公开（公告）日：2012-05-02