2,4,6-Trimethyl-N-((R)-1-methyl-2-{2-[(R)-2-(5-nitro-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-propylamino]-ethylamino}-ethyl)-benzenesulfonamide | 155625-54-0

• 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: 2,4,6-Trimethyl-N-((R)-1-methyl-2-{2-[(R)-2-(5-nitro-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-propylamino]-ethylamino}-ethyl)-benzenesulfonamide
• CAS: 155625-54-0
• 化学式: C₂₉H₃₅N₅O₆S
• 分子量: 581.693
• InChiKey: VOPVVDBOPRGAFQ-NHCUHLMSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  41.0
• 可旋转键数：
  12.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  150.75
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  2,4,6-Trimethyl-N-((R)-1-methyl-2-{2-[(R)-2-(5-nitro-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-propylamino]-ethylamino}-ethyl)-benzenesulfonamide 在 氢溴酸 、 溶剂黄146 作用下， 生成 10-Fluoro-5-((R)-1-methyl-2-{2-[(R)-2-(5-nitro-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-propylamino]-ethylamino}-ethyl)-5-aza-benzo[de]anthracene-4,6-dione; compound with methanesulfonic acid
  参考文献：
  名称：

  The synthesis and antitumor evaluation of unsymmetrical bis-imides

  摘要：

  Unsymmetrical bis-imides 1 were synthesized and evaluated as potential antitumor agents. These novel bis-imides were assessed using three criteria: in vitro cytotoxicity (L1210), in vitro DNA binding, and in vivo studies with human tumor xenografts in mice. These studies identified DMP 315 as a potent, water soluble antitumor agent. (C) 1997, Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(96)00591-4
• 作为产物：
  描述：

  ((R)-1-{2-[(R)-2-(2,4,6-Trimethyl-benzenesulfonylamino)-propionylamino]-ethylcarbamoyl}-ethyl)-carbamic acid tert-butyl ester 在 盐酸 、 硼烷四氢呋喃络合物 作用下， 以 四氢呋喃 为溶剂， 生成 2,4,6-Trimethyl-N-((R)-1-methyl-2-{2-[(R)-2-(5-nitro-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-propylamino]-ethylamino}-ethyl)-benzenesulfonamide
  参考文献：
  名称：

  The synthesis and antitumor evaluation of unsymmetrical bis-imides

  摘要：

  Unsymmetrical bis-imides 1 were synthesized and evaluated as potential antitumor agents. These novel bis-imides were assessed using three criteria: in vitro cytotoxicity (L1210), in vitro DNA binding, and in vivo studies with human tumor xenografts in mice. These studies identified DMP 315 as a potent, water soluble antitumor agent. (C) 1997, Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(96)00591-4