2-[[14-[2-(Dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl methanesulfonate | 1427270-03-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2-[[14-[2-(Dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl methanesulfonate
• 英文别名: 2-[[14-[2-(dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl methanesulfonate
• CAS: 1427270-03-8
• 化学式: C₂₀H₂₃N₅O₄S
• 分子量: 429.5
• InChiKey: IIFPCDPOQCBULP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  30
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  115
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  乙烯亚胺 、 2-[[14-[2-(Dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl methanesulfonate 在 三乙胺 作用下， 生成 10-[2-(Aziridin-1-yl)ethylamino]-14-[2-(dimethylamino)ethyl]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
  参考文献：
  名称：

  Synthesis and biological evaluation of new cytotoxic indazolo[4,3-gh]isoquinolinone derivatives

  摘要：

  A series of indazolo[4,3-gh]isoquinolinones derivatives have been synthesized to decrease cardiotoxic side effects in comparison to Mitoxantrone. The antiproliferative effects of different side chains were investigated and tested on at least four different cell lines of cervix, ovarian, CNS, NSCLC (non-small-cell lung cancer) and colon carcinoma. In addition to antiproliferative activities, influence on cell cycle and intercalation behavior have been tested. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.01.022
• 作为产物：
  描述：

  2-[2-(dimethylamino)ethyl]-5-(chloro)indazolo-[4,3-gh]isoquinolin-6(2H)-one 在 吡啶 、 四丁基氟化铵 、 三乙胺 作用下， 生成 2-[[14-[2-(Dimethylamino)ethyl]-8-oxo-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl methanesulfonate
  参考文献：
  名称：

  Synthesis and biological evaluation of new cytotoxic indazolo[4,3-gh]isoquinolinone derivatives

  摘要：

  A series of indazolo[4,3-gh]isoquinolinones derivatives have been synthesized to decrease cardiotoxic side effects in comparison to Mitoxantrone. The antiproliferative effects of different side chains were investigated and tested on at least four different cell lines of cervix, ovarian, CNS, NSCLC (non-small-cell lung cancer) and colon carcinoma. In addition to antiproliferative activities, influence on cell cycle and intercalation behavior have been tested. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.01.022