5-(2-chlorophenyl)-7-nitro-3-(pyridin-3-ylmethylene)-1,3-dihydro-2H-benzo[e][1,4]diazepine-2-thione | 1255209-59-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并吡啶类
• 英文名称: 5-(2-chlorophenyl)-7-nitro-3-(pyridin-3-ylmethylene)-1,3-dihydro-2H-benzo[e][1,4]diazepine-2-thione
• CAS: 1255209-59-6
• 化学式: C₂₁H₁₃ClN₄O₂S
• 分子量: 420.879
• InChiKey: XYVVCVHYHGPYKU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.27
• 重原子数：
  29.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  80.42
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  5-(2-chlorophenyl)-7-nitro-3-(pyridin-3-ylmethylene)-1,3-dihydro-2H-benzo[e][1,4]diazepine-2-thione 在 肼 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Pyrazolobenzodiazepines: Part I. Synthesis and SAR of a potent class of kinase inhibitors

  摘要：

  A novel series of pyrazolobenzodiazepines 3 has been identified as potent inhibitors of cyclin-dependent kinase 2 (CDK2). Their synthesis and structure-activity relationships (SAR) are described. Representative compounds from this class reversibly inhibit CDK2 activity in vitro, and block cell cycle progression in human tumor cell lines. Further exploration has revealed that this class of compounds inhibits several kinases that play critical roles in cancer cell growth and division as well as tumor angiogenesis. Together, these properties suggest a compelling basis for their use as antitumor agents. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.079
• 作为产物：
  描述：

  3-吡啶甲醛 、 7-nitro-1,3-dihydro-5-(2-chlorophenyl)-2H-1,4-benzodiazepine-2-thione 在 哌啶 作用下， 以 乙二醇二甲醚 为溶剂， 生成 5-(2-chlorophenyl)-7-nitro-3-(pyridin-3-ylmethylene)-1,3-dihydro-2H-benzo[e][1,4]diazepine-2-thione
  参考文献：
  名称：

  Pyrazolobenzodiazepines: Part I. Synthesis and SAR of a potent class of kinase inhibitors

  摘要：

  A novel series of pyrazolobenzodiazepines 3 has been identified as potent inhibitors of cyclin-dependent kinase 2 (CDK2). Their synthesis and structure-activity relationships (SAR) are described. Representative compounds from this class reversibly inhibit CDK2 activity in vitro, and block cell cycle progression in human tumor cell lines. Further exploration has revealed that this class of compounds inhibits several kinases that play critical roles in cancer cell growth and division as well as tumor angiogenesis. Together, these properties suggest a compelling basis for their use as antitumor agents. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.079