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]-N,N-dimethylethanamine oxide | 1345268-88-3

• 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]-N,N-dimethylethanamine oxide
• CAS: 1345268-88-3
• 化学式: C₂₁H₂₆N₆O₂
• 分子量: 394.476
• InChiKey: TXSGCMZQQBCVMQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  29
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  81.1
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-[2-(dimethylamino)ethyl]-5-(chloro)indazolo-[4,3-gh]isoquinolin-6(2H)-one 在 吡啶 、 C₁₃H₁₀BrNO₃S 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 7.5h， 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]-N,N-dimethylethanamine oxide
  参考文献：
  名称：

  Hypoxia Activated Prodrugs of a 9-Aza-anthrapyrazole Derivative That Has Promising Anticancer Activity

  摘要：

  Mono- and his-N-oxides of a 9-aza-anthrapyrazole derivative having two 2-(dimethylamino)ethyl appendages were prepared by using a mild oxaziridine reagent. Biochemical and cell culture assays indicate that the bis-oxide is an inactive prodrug that readily converts to the active parent molecule under hypoxic conditions that are analogous to those present within certain tumors.

  DOI：

  10.1021/jm200984x

文献信息

• Hypoxia Activated Prodrugs of a 9-Aza-anthrapyrazole Derivative That Has Promising Anticancer Activity
  作者：Mohammad H. El-Dakdouki、Nicholas Adamski、Lecia Foster、Miles P. Hacker、Paul W. Erhardt

  DOI：10.1021/jm200984x

  日期：2011.12.8

  Mono- and his-N-oxides of a 9-aza-anthrapyrazole derivative having two 2-(dimethylamino)ethyl appendages were prepared by using a mild oxaziridine reagent. Biochemical and cell culture assays indicate that the bis-oxide is an inactive prodrug that readily converts to the active parent molecule under hypoxic conditions that are analogous to those present within certain tumors.