3-[[3-((3-{[3-(Bis-{3-[bis-(2-cyano-ethyl)-amino]-propyl}-amino)-propyl]-[2-(2,5-dioxo-3,4-diphenyl-2,5-dihydro-pyrrol-1-yl)-ethyl]-amino}-propyl)-{3-[bis-(2-cyano-ethyl)-amino]-propyl}-amino)-propyl]-(2-cyano-ethyl)-amino]-propionitrile | 412008-06-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 3-[[3-((3-{[3-(Bis-{3-[bis-(2-cyano-ethyl)-amino]-propyl}-amino)-propyl]-[2-(2,5-dioxo-3,4-diphenyl-2,5-dihydro-pyrrol-1-yl)-ethyl]-amino}-propyl)-{3-[bis-(2-cyano-ethyl)-amino]-propyl}-amino)-propyl]-(2-cyano-ethyl)-amino]-propionitrile
• 英文别名: 3-[3-[3-[3-[bis[3-[bis(2-cyanoethyl)amino]propyl]amino]propyl-[2-(2,5-dioxo-3,4-diphenylpyrrol-1-yl)ethyl]amino]propyl-[3-[bis(2-cyanoethyl)amino]propyl]amino]propyl-(2-cyanoethyl)amino]propanenitrile
• CAS: 412008-06-1
• 化学式: C₆₀H₈₂N₁₆O₂
• 分子量: 1059.42
• InChiKey: AXKNNTTWXCVIGT-UHFFFAOYSA-N

物化性质

• 沸点：
  1182.6±65.0 °C(Predicted)
• 密度：
  1.152±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  78
• 可旋转键数：
  45
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  250
• 氢给体数：
  0
• 氢受体数：
  17

反应信息

• 作为反应物：
  描述：

  3-[[3-((3-{[3-(Bis-{3-[bis-(2-cyano-ethyl)-amino]-propyl}-amino)-propyl]-[2-(2,5-dioxo-3,4-diphenyl-2,5-dihydro-pyrrol-1-yl)-ethyl]-amino}-propyl)-{3-[bis-(2-cyano-ethyl)-amino]-propyl}-amino)-propyl]-(2-cyano-ethyl)-amino]-propionitrile 在 镍 sodium hydroxide 、 氢气 作用下， 以 乙醇 为溶剂， 反应 36.0h， 以77%的产率得到1-(2-{Bis-[3-(bis-{3-[bis-(3-amino-propyl)-amino]-propyl}-amino)-propyl]-amino}-ethyl)-3,4-diphenyl-pyrrole-2,5-dione
  参考文献：
  名称：

  Synthesis and antitumour activity of new dendritic polyamines–(imide–DNA-intercalator) conjugates: potent Lck inhibitors

  摘要：

  A series of dendritic polyamines-(imide-DNA-intercalators) conjugates with different connectivity in their basic chain were synthesised and evaluated as antitumour compounds. Although their antiproliferative activity against HT-29 was not significant, conjugates 13 and 16 showed a promising profile as inhibitors of Lck. (C) 2002 Editions scientifiques et medicales Elsevier SAS. All rights reserved.

  DOI：

  10.1016/s0223-5234(02)01362-4
• 作为产物：
  描述：

  tert-butyl N-[2-[bis[3-[bis[3-[bis(2-cyanoethyl)amino]propyl]amino]propyl]amino]ethyl]carbamate 在 三氟乙酸 作用下， 以 乙醇 、 氯仿 、 苯甲醚 为溶剂， 反应 2.42h， 生成 3-[[3-((3-{[3-(Bis-{3-[bis-(2-cyano-ethyl)-amino]-propyl}-amino)-propyl]-[2-(2,5-dioxo-3,4-diphenyl-2,5-dihydro-pyrrol-1-yl)-ethyl]-amino}-propyl)-{3-[bis-(2-cyano-ethyl)-amino]-propyl}-amino)-propyl]-(2-cyano-ethyl)-amino]-propionitrile
  参考文献：
  名称：

  Synthesis and antitumour activity of new dendritic polyamines–(imide–DNA-intercalator) conjugates: potent Lck inhibitors

  摘要：

  A series of dendritic polyamines-(imide-DNA-intercalators) conjugates with different connectivity in their basic chain were synthesised and evaluated as antitumour compounds. Although their antiproliferative activity against HT-29 was not significant, conjugates 13 and 16 showed a promising profile as inhibitors of Lck. (C) 2002 Editions scientifiques et medicales Elsevier SAS. All rights reserved.

  DOI：

  10.1016/s0223-5234(02)01362-4

文献信息

• Synthesis of antitumor dendritic imides
  作者：Miguel F Braña、Gema Domı́nguez、Beatriz Sáez、Cynthia Romerdahl、Simmon Robinson、Teresa Barlozzari

  DOI：10.1016/s0960-894x(01)00618-7

  日期：2001.12

  Dendritic imides were synthesized and evaluated as antitumor compounds. Compounds 8 and 11 showing a promising profile as inhibitors of lck but their antiproliferative activity against HT-29 was not so relevant. (C) 2001 Elsevier Science Ltd. All rights reserved.