N1-(2-propylsulfanylethyl)ethane-1,2-diamine

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: N1-(2-propylsulfanylethyl)ethane-1,2-diamine
• 英文别名: S-2(2-aminoethylamino)ethyl propyl sulphide；S-2-(2-aminoethylamino)ethyl propyl sulfide；DRDE-30；N'-(2-propylsulfanylethyl)ethane-1,2-diamine
• 化学式: C₇H₁₈N₂S
• 分子量: 162.299
• InChiKey: XWTOAJSHGWWDPM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  10
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  63.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  O,O-二乙基硫代磷酰氯 、 N1-(2-propylsulfanylethyl)ethane-1,2-diamine 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 [2-(2-propylsulfanylethylamino)ethyl]thiophosphoramidic acid O,O'-diethyl ester
  参考文献：
  名称：

  E-N-(2-acetyl-phenyl)-3-phenyl-acrylamide targets abrin and ricin toxicity: Hitting two toxins with one stone

  摘要：

  DOI：

  10.1016/j.biopha.2021.112134
• 作为产物：
  描述：

  丙烷-1-硫醇 、 N-(2-bromo-ethyl)-ethylenediamine; dihydrobromide 在 sodium methylate 作用下， 以 苯 为溶剂， 生成 N1-(2-propylsulfanylethyl)ethane-1,2-diamine
  参考文献：
  名称：

  Novel S-Substituted Aminoalkylamino Ethanethiols as Potential Antidotes against Sulfur Mustard Toxicity

  摘要：

  Sulfur mustard (SM) is a highly toxic chemical warfare agent. A satisfactory treatment regimen is not yet available for this toxicant. In a search for an effective antidote against SM, a series of novel S-2(omega-aminoalkylamino)ethyl alkyl/aryl thioethers [H2N(CH2)(n)NHCH2CH2SR], where R = alky, alicyclic, aryl, and heterocyclic substituents, have been designed and synthesized as candidate antidotes against SM toxicity. These compounds were screened for their protective efficacy through the oral route against dermally applied sulfur mustard in female mice measured on the basis of percent survival following percutaneous administration of SM. A number of compounds demonstrated significant protection.

  DOI：

  10.1021/jm030099v

文献信息

• In Silico Discovery and Validation of Amide Based Small Molecule Targeting the Enzymatic Site of Shiga Toxin
  作者：Vinita Chauhan、Dilip Chaudhary、Uma Pathak、Nandita Saxena、Ram Kumar Dhaked

  DOI：10.1021/acs.jmedchem.6b01517

  日期：2016.12.8

  Shiga toxin (Stx), a category B biothreat agent, is a ribosome inactivating protein and toxic to human and animals. Here, we designed and synthesized small molecules that block the active site of the Stx A subunit. On the basis of binding energy, 20 molecules were selected for synthesis and evaluation. These molecules were primarily screened using fluorescence-based thermal shift assay and in vitro

  志贺毒素（Stx）是B类生物威胁剂，是一种核糖体失活蛋白，对人和动物有毒。在这里，我们设计和合成了小分子，它们阻断了Stx A亚基的活性位点。基于结合能，选择了20个分子用于合成和评估。这些分子主要使用基于荧光的热位移分析进行筛选，并在Vero细胞中进行体外筛选。在32个分子（包括报告的12个分子）中，有6个分子提供了保护，IC 50为2.60–23.90μM。4-硝基-N- [2-（2-（苯基硫烷基乙基氨基）乙基]苯甲酰胺盐酸盐是最有效的IC 50抑制剂在7.96μM的条件下，选择性指数为22.23，优于任何已知的Stx小分子抑制剂。与Stx的预温育可对小鼠的志贺毒素提供完全保护。表面等离子体共振分析进一步证实了这些分子与Stx A亚基特异性结合。继续进行进一步的优化以鉴定在体内有效的潜在候选物。
• METHOD OF MANUFACTURING GADOBUTROL
  申请人：ST Pharm Co., Ltd.

  公开号：EP3819294A1

  公开（公告）日：2021-05-12

  The present invention provides a novel method for preparing high-purity gadobutrol or hydrates thereof. The preparation method of the present invention can have an advantage of simplifying a process by forming a gadolinium complex in-situ without purification of a butrol intermediate and omitting a resin purification process unlike a conventional method for synthesizing gadobutrol. In addition, the preparation method of the present invention can be used to produce high-purity gadobutrol or hydrates thereof at a high yield only through the simple process as above, and thus can be useful in mass production.

  本发明提供了一种制备高纯度钆丁醇或其水合物的新方法。与合成钆布醇的传统方法不同的是，本发明的制备方法无需提纯丁醇中间体，省略了树脂提纯工序，从而在原位形成钆络合物，具有简化工艺的优点。此外，本发明的制备方法只需通过上述简单工艺即可高产率地生产出高纯度的钆布醇或其水合物，因此可用于大规模生产。
• Novel S-Substituted Aminoalkylamino Ethanethiols as Potential Antidotes against Sulfur Mustard Toxicity
  作者：Uma Pathak、Syed K. Raza、A. S. Kulkarni、Rajagopalan Vijayaraghvan、Pravin Kumar、Devendra K. Jaiswal

  DOI：10.1021/jm030099v

  日期：2004.7.1

  Sulfur mustard (SM) is a highly toxic chemical warfare agent. A satisfactory treatment regimen is not yet available for this toxicant. In a search for an effective antidote against SM, a series of novel S-2(omega-aminoalkylamino)ethyl alkyl/aryl thioethers [H2N(CH2)(n)NHCH2CH2SR], where R = alky, alicyclic, aryl, and heterocyclic substituents, have been designed and synthesized as candidate antidotes against SM toxicity. These compounds were screened for their protective efficacy through the oral route against dermally applied sulfur mustard in female mice measured on the basis of percent survival following percutaneous administration of SM. A number of compounds demonstrated significant protection.
• E-N-(2-acetyl-phenyl)-3-phenyl-acrylamide targets abrin and ricin toxicity: Hitting two toxins with one stone
  作者：Pooja Phatak、Vinita Chauhan、Ram Kumar Dhaked、Uma Pathak、Nandita Saxena

  DOI：10.1016/j.biopha.2021.112134

  日期：2021.11