3-[[2-(3-{(2-{2-[Bis-(2-methoxycarbonyl-ethyl)-amino]-ethylcarbamoyl}-ethyl)-[2-(1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-ethyl]-amino}-propionylamino)-ethyl]-(2-methoxycarbonyl-ethyl)-amino]-propionic acid methyl ester | 500904-29-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 3-[[2-(3-{(2-{2-[Bis-(2-methoxycarbonyl-ethyl)-amino]-ethylcarbamoyl}-ethyl)-[2-(1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-ethyl]-amino}-propionylamino)-ethyl]-(2-methoxycarbonyl-ethyl)-amino]-propionic acid methyl ester
• 英文别名: Methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
• CAS: 500904-29-0
• 化学式: C₄₀H₅₆N₆O₁₂
• 分子量: 812.918
• InChiKey: DSUCQCZWJAOQTF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  58
• 可旋转键数：
  31
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  211
• 氢给体数：
  2
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  乙二胺 、 3-[[2-(3-{(2-{2-[Bis-(2-methoxycarbonyl-ethyl)-amino]-ethylcarbamoyl}-ethyl)-[2-(1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-ethyl]-amino}-propionylamino)-ethyl]-(2-methoxycarbonyl-ethyl)-amino]-propionic acid methyl ester 以 甲醇 为溶剂， 反应 72.0h， 以60%的产率得到N-(2-{Bis-[2-(2-amino-ethylcarbamoyl)-ethyl]-amino}-ethyl)-3-{[2-(2-{bis-[2-(2-amino-ethylcarbamoyl)-ethyl]-amino}-ethylcarbamoyl)-ethyl]-[2-(1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-ethyl]-amino}-propionamide
  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：

  N-[2-(N,N'-bis(2-methoxycarbonylethyl)amino)ethyl]-1,8-naphthalimide 以 甲醇 为溶剂， 反应 40.0h， 生成 3-[[2-(3-{(2-{2-[Bis-(2-methoxycarbonyl-ethyl)-amino]-ethylcarbamoyl}-ethyl)-[2-(1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-ethyl]-amino}-propionylamino)-ethyl]-(2-methoxycarbonyl-ethyl)-amino]-propionic acid methyl ester
  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 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.