5-{[4-(Propan-2-yl)phenyl]amino}-1,3,4-thiadiazole-2-thiol | 380335-66-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 5-{[4-(Propan-2-yl)phenyl]amino}-1,3,4-thiadiazole-2-thiol
• 英文别名: 5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione
• CAS: 380335-66-0
• 化学式: C₁₁H₁₃N₃S₂
• mdl: MFCD02724842
• 分子量: 251.376
• InChiKey: JIXKQGPKUYDYPH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.272
• 拓扑面积：
  93.8
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5-{[4-(Propan-2-yl)phenyl]amino}-1,3,4-thiadiazole-2-thiol 、 2-溴-5-硝基噻唑 在 甲醇 、 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 16.08h， 以85%的产率得到BI-90E9
  参考文献：
  名称：

  Synthesis and optimization of thiadiazole derivatives as a novel class of substrate competitive c-Jun N-terminal kinase inhibitors

  摘要：

  A series of thiadiazole derivatives has been designed as potential allosteric, substrate competitive inhibitors of the protein kinase JNK. We report on the synthesis, characterization and evaluation of a series of compounds that resulted in the identification of potent and selective JNK inhibitors targeting its JIP-1 docking site. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.12.013

文献信息

• Synthesis and optimization of thiadiazole derivatives as a novel class of substrate competitive c-Jun N-terminal kinase inhibitors
  作者：Surya K. De、Vida Chen、John L. Stebbins、Li-Hsing Chen、Jason F. Cellitti、Thomas Machleidt、Elisa Barile、Megan Riel-Mehan、Russell Dahl、Li Yang、Aras Emdadi、Ria Murphy、Maurizio Pellecchia

  DOI：10.1016/j.bmc.2009.12.013

  日期：2010.1

  A series of thiadiazole derivatives has been designed as potential allosteric, substrate competitive inhibitors of the protein kinase JNK. We report on the synthesis, characterization and evaluation of a series of compounds that resulted in the identification of potent and selective JNK inhibitors targeting its JIP-1 docking site. (C) 2009 Elsevier Ltd. All rights reserved.