N-Methyl-N-ethyl-thiocarbamoylmercaptoessigsaeure | 883888-37-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: N-Methyl-N-ethyl-thiocarbamoylmercaptoessigsaeure
• 英文别名: S-Carboxymethyl-N-ethyl-N-methyl-dithiocarbamat；2-[ethyl(methyl)carbamothioyl]sulfanylacetic acid
• CAS: 883888-37-7
• 化学式: C₆H₁₁NO₂S₂
• 分子量: 193.291
• InChiKey: SPDXUKHMFAGCIW-UHFFFAOYSA-N

物化性质

• 沸点：
  306.1±44.0 °C(Predicted)
• 密度：
  1.302±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.04
• 重原子数：
  11.0
• 可旋转键数：
  3.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  40.54
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  N-Methyl-N-ethyl-thiocarbamoylmercaptoessigsaeure 在 一水合肼 作用下， 生成 4-methyl-4ethyl-3-thiosemicarbazide
  参考文献：
  名称：

  Jensen,K.A. et al., Acta Chemica Scandinavica (1947), 1968, vol. 22, p. 1 - 50

  摘要：

  DOI：
• 作为产物：
  描述：

  氯乙酸 、 sodium N-ethyl-N-methyldithiocarbamate dihydrate 生成 N-Methyl-N-ethyl-thiocarbamoylmercaptoessigsaeure
  参考文献：
  名称：

  Pluijgers,C.W.; Van Der Kerk,G.J.M., Recueil des Travaux Chimiques des Pays-Bas, 1961, vol. 80, p. 1089 - 1100

  摘要：

  DOI：

文献信息

• Novel Second-Generation Di-2-Pyridylketone Thiosemicarbazones Show Synergism with Standard Chemotherapeutics and Demonstrate Potent Activity against Lung Cancer Xenografts after Oral and Intravenous Administration in Vivo
  作者：David B. Lovejoy、Danae M. Sharp、Nicole Seebacher、Peyman Obeidy、Thomas Prichard、Christian Stefani、Maram T. Basha、Philip C. Sharpe、Patric J. Jansson、Danuta S. Kalinowski、Paul V. Bernhardt、Des R. Richardson

  DOI：10.1021/jm300768u

  日期：2012.8.23

  We developed a series of second-generation di-2-pyridyl ketone thiosemicarbazone (DpT) and 2-benzoylpyridine thiosemicarbazone (BpT) ligands to improve the efficacy safety profile of these potential antitumor agents. Two novel DpT analogues, Dp4e4mT and DpC, exhibited pronounced and selective activity against human lung cancer xenografts in vivo via the intravenous and oral routes. Importantly, these analogues did not induce the cardiotoxicity observed at high nonoptimal doses of the first-generation DpT analogue, Dp44mT. The Cu(II) complexes of these ligands exhibited potent antiproliferative activity having redox potentials in a range accessible to biological reductants. The activity of the copper complexes of Dp4e4mT and DpC against lung cancer cells was synergistic in combination with gemcitabine or cisplatin. It was demonstrated by EPR spectroscopy that dimeric copper compounds of the type [CuLCl](2), identified crystallographically, dissociate in solution to give monomeric 1:1 Cu:ligand complexes. These monomers represent the biologically active form of the complex.