| 1078662-39-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• CAS: 1078662-39-1
• 化学式: C₁₂H₁₇N₃S
• 分子量: 235.353
• InChiKey: AOTVGHPZOATDHV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.61
• 重原子数：
  16.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  41.29
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  、 3-硝基-1,8-萘二甲酸酐 以 乙醇 为溶剂， 反应 0.33h， 以73%的产率得到
  参考文献：
  名称：

  含（氮杂）苯或3-硝基-1,8-萘二甲酰亚胺单元的硫半脲对Cu（II）和Fe（III）离子的络合物形成能力对其抗癌活性的影响

  摘要：

  我们最近描述了一种新型的具有高抗癌活性的硫代半氨基甲酮（TSCs）。现在，我们使用具有3-硝基-1,8-萘单元的新型TSC扩展了该化合物库。因此，获得了一系列新颖的TSC共轭物，以确定其化学结构对光谱性质，金属络合和生物活性的影响。它们是在微波反应器中制备的，提供了高收率和高纯度的化合物。核磁共振（1 H和13用13 C NMR，COSY，HMQC和红外光谱对其结构进行表征。另外，进行DFT计算以获得最佳的基态几何形状。在不同的溶剂和条件下进行了物理化学光谱研究，以评估取代基对光学性质和金属络合能力的影响。在三种癌细胞系上测试了抗癌活性，然后将其与光谱结果相关联。在这里，我们基于体外螯合研究表明，抗癌活性与这些化合物的Fe 3+和Cu 2+螯合能力密切相关。

  DOI：

  10.1016/j.jphotochem.2021.113314

文献信息

• Synthesis and antiamoebic activity of metronidazole thiosemicarbazone analogues
  作者：Mohammad Abid、Subhash M. Agarwal、Amir Azam

  DOI：10.1016/j.ejmech.2007.12.007

  日期：2008.9

  Repeated treatment of Entamoeba histolytica infection with commonly used antiamoebic drugs results in not only increasing the toxicity potential but also leads to the development of clinical resistance. Thus new effective agents with less toxicity against amoebiasis are urgently required. With this view, metronidazole thiosemicarbazone analogues 1-11 were synthesized wherein thioamide moiety was substituted by different cyclic and aromatic amines. These compounds were screened against HMI:IMSS strain of E. histolytica parasite cultured in vitro and the sensitivity of the parasite to the metronidazole thiosemicarbazones was evaluated using the microdilution method. Eight compounds (1-4, 7-9 and 11) were found better inhibitors of E. histolytica growth since IC50 values elicited by these compounds were much lower than metronidazole with compound 4 showing the most promising antiamoebic activity (IC50 = 0.56 mu M). The study suggests the beneficial potential of these leads that need to be further explored in order to discover and develop better and yet safer therapeutic agents for amoebiasis. (C) 2007 Elsevier Masson SAS. All rights reserved.