(S)-(2-(bis(ethylthio)methyl)pyrrolidin-1-yl)(5-methoxy-2-nitro-4-(3-(4-(2-((3,4,5-trimethoxybenzyl)amino)benzoyl)piperazin-1-yl)propoxy)phenyl)methanone | 1235987-77-5

• 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: (S)-(2-(bis(ethylthio)methyl)pyrrolidin-1-yl)(5-methoxy-2-nitro-4-(3-(4-(2-((3,4,5-trimethoxybenzyl)amino)benzoyl)piperazin-1-yl)propoxy)phenyl)methanone
• CAS: 1235987-77-5
• 化学式: C₄₁H₅₅N₅O₉S₂
• 分子量: 826.048
• InChiKey: ANYYMERZKGQYBU-YTTGMZPUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.91
• 重原子数：
  57.0
• 可旋转键数：
  20.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  145.18
• 氢给体数：
  1.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  (S)-(2-(bis(ethylthio)methyl)pyrrolidin-1-yl)(5-methoxy-2-nitro-4-(3-(4-(2-((3,4,5-trimethoxybenzyl)amino)benzoyl)piperazin-1-yl)propoxy)phenyl)methanone 在 tin(II) chloride dihydrate 作用下， 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  Synthesis, anticancer activity and apoptosis inducing ability of anthranilamide-PBD conjugates

  摘要：

  A series of novel anthranilamide linked pyrrolo[2,1-c][1,4] benzodiazepine conjugates were prepared and evaluated for their anticancer activity. The effects of three promising PBD conjugates on cell cycle of cancerous cell line A375 were investigated. These promising compounds showed the characteristic features of apoptosis like enhancement in the levels of p53 and activation of caspase-3. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.037
• 作为产物：
  描述：

  piperazin-1-yl-(2-(3,4,5-trimethoxybenzylamino)phenyl)methanone 、 (2S)-N-[4-(3-bromopropoxy)-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxaldehyde diethyl thioacetal 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 24.0h， 生成 (S)-(2-(bis(ethylthio)methyl)pyrrolidin-1-yl)(5-methoxy-2-nitro-4-(3-(4-(2-((3,4,5-trimethoxybenzyl)amino)benzoyl)piperazin-1-yl)propoxy)phenyl)methanone
  参考文献：
  名称：

  Synthesis, anticancer activity and apoptosis inducing ability of anthranilamide-PBD conjugates

  摘要：

  A series of novel anthranilamide linked pyrrolo[2,1-c][1,4] benzodiazepine conjugates were prepared and evaluated for their anticancer activity. The effects of three promising PBD conjugates on cell cycle of cancerous cell line A375 were investigated. These promising compounds showed the characteristic features of apoptosis like enhancement in the levels of p53 and activation of caspase-3. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.037