1-N',3-N'-dimethyl-1-N',3-N'-bis(1-methylpyrazole-4-carbothioyl)propanedihydrazide | 1224195-79-2

• 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-methylpyrazole-4-carbothioyl)propanedihydrazide
• CAS: 1224195-79-2
• 化学式: C₁₅H₂₀N₈O₂S₂
• 分子量: 408.508
• InChiKey: IJEHVWVSRWPHHN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  165
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  1-甲基-1H-吡唑-4-羰酰氯 在 P₂S₂ 、 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 、 氘代苯 、 N,N-二甲基甲酰胺 为溶剂， 生成 1-N',3-N'-dimethyl-1-N',3-N'-bis(1-methylpyrazole-4-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

• TRANSITION METAL COMPLEXES OF BIS[THIOHYDRAZIDE AMIDE] COMPOUNDS
  申请人：Masazumi Nagai

  公开号：US20110294877A1

  公开（公告）日：2011-12-01

  The present invention is directed to a compound comprising a bis[thiohydrazide amide] or a deprotonated form thereof, complexed to a transition metal cation, wherein the bis[thiohydrazide amide] is represented by Structural Formula (I), or a prodrug, isomer, ester, salt, hydrate, solvate, polymorph or a deprotonated form thereof. In one embodiment, the compound is represented by Structural Formula (II), or a prodrug, isomer, ester, salt, hydrate, solvate or polymorph thereof. The present invention also provides a pharmaceutical composition comprising the compound of the invention and method of use thereof.
• US9174935B2
  申请人：——

  公开号：US9174935B2

  公开（公告）日：2015-11-03