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 | 500904-30-3

• 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: 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
• 英文别名: N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]amino]propanoylamino]ethyl]amino]propanamide
• CAS: 500904-30-3
• 化学式: C₄₄H₇₂N₁₄O₈
• 分子量: 925.145
• InChiKey: COIXULIXBQIUGK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -6
• 重原子数：
  66
• 可旋转键数：
  35
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  326
• 氢给体数：
  10
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  丙烯酸甲酯（MA） 、 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 以 甲醇 为溶剂， 反应 48.0h， 以67%的产率得到Methyl 3-[2-[3-[2-[3-[[3-[2-[bis[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
  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 112.0h， 生成 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

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.