3-[[3-((3-{[2-(5-Amino-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-ethyl]-[3-(bis-{3-[bis-(2-cyano-ethyl)-amino]-propyl}-amino)-propyl]-amino}-propyl)-{3-[bis-(2-cyano-ethyl)-amino]-propyl}-amino)-propyl]-(2-cyano-ethyl)-amino]-propionitrile | 412008-05-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 3-[[3-((3-{[2-(5-Amino-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-ethyl]-[3-(bis-{3-[bis-(2-cyano-ethyl)-amino]-propyl}-amino)-propyl]-amino}-propyl)-{3-[bis-(2-cyano-ethyl)-amino]-propyl}-amino)-propyl]-(2-cyano-ethyl)-amino]-propionitrile
• 英文别名: 3-[3-[3-[2-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[3-[bis[3-[bis(2-cyanoethyl)amino]propyl]amino]propyl]amino]propyl-[3-[bis(2-cyanoethyl)amino]propyl]amino]propyl-(2-cyanoethyl)amino]propanenitrile
• CAS: 412008-05-0
• 化学式: C₅₆H₇₉N₁₇O₂
• 分子量: 1022.36
• InChiKey: LEDASUCHATVNCM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  75
• 可旋转键数：
  43
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  276
• 氢给体数：
  1
• 氢受体数：
  18

反应信息

• 作为反应物：
  描述：

  3-[[3-((3-{[2-(5-Amino-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-ethyl]-[3-(bis-{3-[bis-(2-cyano-ethyl)-amino]-propyl}-amino)-propyl]-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 24.0h， 以49%的产率得到5-Amino-2-[2-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]ethyl]benzo[de]isoquinoline-1,3-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 、 二氯甲烷 、 苯甲醚 为溶剂， 反应 48.33h， 生成 3-[[3-((3-{[2-(5-Amino-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-ethyl]-[3-(bis-{3-[bis-(2-cyano-ethyl)-amino]-propyl}-amino)-propyl]-amino}-propyl)-{3-[bis-(2-cyano-ethyl)-amino]-propyl}-amino)-propyl]-(2-cyano-ethyl)-amino]-propionitrile
  参考文献：
  名称：

  Synthesis of antitumor dendritic imides

  摘要：

  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.

  DOI：

  10.1016/s0960-894x(01)00618-7

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.
• Synthesis and antitumour activity of new dendritic polyamines–(imide–DNA-intercalator) conjugates: potent Lck inhibitors
  作者：Miguel F. Braña、Gema Domı́nguez、Beatriz Sáez、Cynthia Romerdahl、Simmon Robinson、Teresa Barlozzari

  DOI：10.1016/s0223-5234(02)01362-4

  日期：2002.7

  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.