N-[3-(二乙基氨基)丙基]二硫代氨基甲酸 | 19022-72-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: N-[3-(二乙基氨基)丙基]二硫代氨基甲酸
• 英文名称: N-(2-diethylaminopropyl)-dithiocarbamic acid
• 英文别名: (3-diethylamino-propyl)-dithiocarbamic acid；(3-Diaethylamino-propyl)-dithiocarbamidsaeure；N-(3-Diethylaminopropyl)-dithiocarbaminsaeure；Carbamic acid, N-(3-(diethylamino)propyl)dithio-；3-(diethylamino)propylcarbamodithioic acid
• CAS: 19022-72-1
• 化学式: C₈H₁₈N₂S₂
• 分子量: 206.376
• InChiKey: JKTKUIWAWFVTIQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  12
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  48.4
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2930909090

反应信息

• 作为反应物：
  描述：

  N-[3-(二乙基氨基)丙基]二硫代氨基甲酸 在 硫酸 、 potassium carbonate 作用下， 以 甲醇 、 水 为溶剂， 反应 12.0h， 生成 3-(3-(diethylamino)propyl)-2-thioxothiazolidin-4-one
  参考文献：
  名称：

  The interaction of 4-thiazolidinone derivatives containing indolin-2-one moiety with P-glycoprotein studied using K562 cell lines

  摘要：

  P-glycoprotein (P-gp) is an active drug efflux pump, which exists widely in various MDR tumor cells, conferring drug resistance to tumor cells during chemotherapy. Some 4-thiazolidinone derivatives containing indolin-2-one moiety are novel anti-tumor compounds. The aim of this study was to evaluate the transport activity of P-gp towards 4-thiazolidinone derivatives containing indolin-2-one moiety (as mixtures of 2Z, 5Z and 2E, 5Z isomers) and the transport inhibition activities of the derivatives to P-gp, the results of which could provide crucial information for the further separation of and development on the derivatives with excellent anti-tumor activities. The results indicate that the further separation and development should be focused on compounds 7, 10, 12 and 13 (tumor cell cytotoxic P-gp modulators) and compounds 8, 9, 17 and 18 (non-substrates of P-gp), which exhibit anti-tumor activities and could overcome P-gp mediated MDR. Furthermore, the results of molecular docking indicate that Ser222, a residue in TM4 domain of P-gp, exhibits an intriguing feature in that it interacts with all of the derivatives related with P-gp transport in a significant way, including both typical substrates and modulators of P-gp. Meanwhile, the compounds showing no interaction with Ser222 are mainly from the category of non-substrates of P-gp. Therefore, the interaction between Ser222 and the tested derivative would provide useful information for the further development on 4-thiazolidinone derivatives containing indolin-2-one moiety. (C) 2015 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2015.06.002
• 作为产物：
  描述：

  3-氯-1-二乙氨基丙烷 在 乙醚 、 xylene 作用下， 生成 N-[3-(二乙基氨基)丙基]二硫代氨基甲酸
  参考文献：
  名称：

  Schinzel; Benoit, Bulletin de la Societe Chimique de France, 1939, vol. <5>6, p. 507

  摘要：

  DOI：

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Ag: MVol.B7, 1.20.6.3, page 103 - 104
  作者：

  DOI：——

  日期：——
• Muftic; Hoyer, Arzneimittel-Forschung/Drug Research, 1968, vol. 18, # 9, p. 1205 - 1207
  作者：Muftic、Hoyer

  DOI：——

  日期：——
• Schmidt et al., Justus Liebigs Annalen der Chemie, 1955, vol. 594, p. 233,235
  作者：Schmidt et al.

  DOI：——

  日期：——
• Schinzel, T.; Benoit, G., Bulletin de la Societe Chimique de France, 1939, vol. 6, p. 501 - 509
  作者：Schinzel, T.、Benoit, G.

  DOI：——

  日期：——
• Notes - An N-Dial-kylaminoalkylpyrimidine
  作者：Achintya Sen、Charles Price

  DOI：10.1021/jo01354a621

  日期：1957.3