1-N',3-N'-dimethyl-1-N',3-N'-bis(1,3-thiazole-5-carbothioyl)propanedihydrazide | 1451837-26-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-N',3-N'-dimethyl-1-N',3-N'-bis(1,3-thiazole-5-carbothioyl)propanedihydrazide
• CAS: 1451837-26-5
• 化学式: C₁₃H₁₄N₆O₂S₄
• 分子量: 414.557
• InChiKey: LALRCKIWUWUDNE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  211
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  N-methyl-1,3-thiazole-5-carbohydrazide 在 高氯酸 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 24.5h， 生成 1-N',3-N'-dimethyl-1-N',3-N'-bis(1,3-thiazole-5-carbothioyl)propanedihydrazide
  参考文献：
  名称：

  Syntheses and antitumor activities of N′1,N′3-dialkyl-N′1,N′3-di-(alkylcarbonothioyl) malonohydrazide: The discovery of elesclomol

  摘要：

  A series of N'(1),N'(3)-dialkyl-N'(1),N'(3)-di(alkylcarbonothioyl) malonohydrazides have been designed and synthesized as anticancer agents by targeting oxidative stress and Hsp70 induction. Structure-activity relationship (SAR) studies lead to the discovery of STA-4783 (elesclomol), a novel small molecule that has been evaluated in a number of clinical trials as an anticancer agent in combination with Taxol. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.07.032

文献信息

• Syntheses and antitumor activities of N′1,N′3-dialkyl-N′1,N′3-di-(alkylcarbonothioyl) malonohydrazide: The discovery of elesclomol
  作者：Shoujun Chen、Lijun Sun、Keizo Koya、Noriaki Tatsuta、Zhiqiang Xia、Timothy Korbut、Zhenjian Du、Jim Wu、Guiqing Liang、Jun Jiang、Mitsunori Ono、Dan Zhou、Andrew Sonderfan

  DOI：10.1016/j.bmcl.2013.07.032

  日期：2013.9

  A series of N'(1),N'(3)-dialkyl-N'(1),N'(3)-di(alkylcarbonothioyl) malonohydrazides have been designed and synthesized as anticancer agents by targeting oxidative stress and Hsp70 induction. Structure-activity relationship (SAR) studies lead to the discovery of STA-4783 (elesclomol), a novel small molecule that has been evaluated in a number of clinical trials as an anticancer agent in combination with Taxol. (C) 2013 Elsevier Ltd. All rights reserved.