2-Methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one | 1421330-60-0

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 2-Methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one
• 英文别名: 2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one
• CAS: 1421330-60-0
• 化学式: C₁₂H₁₁N₃O₄
• 分子量: 261.237
• InChiKey: SRHBDOAFJPZYDE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  87.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-羟基-4-硝基苯甲醛 在 4-二甲氨基吡啶 、 碳酸氢钠 、 一水合肼 、 对硝基苯磺酰氯 、 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 17.0h， 生成 2-Methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one
  参考文献：
  名称：

  Design and synthesis of novel 2-methyl-4,5-substitutedbenzo[f]-3,3a,4,5-tetrahydro-pyrazolo[1,5-d][1,4]oxazepin-8(7H)-one derivatives as telomerase inhibitors

  摘要：

  Eight novel 4,5-tetrahydropyrazolo[1,5-d][1,4] oxazepine derivatives have been synthesized and purified to be screened for anticancer activity. By a modified TRAP assay, some titled compounds were tested against telomerase, and compound 4a showed the most potent inhibitory activity with IC50 value at 0.78 +/- 0.22 mu M. Western blot assays showed that compounds 4a and 4b could inhibit expression of Cyclin D1, TERT, phospho-AKT and PI3K/AKT pathway. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.11.101

文献信息

• Design and synthesis of novel 2-methyl-4,5-substitutedbenzo[f]-3,3a,4,5-tetrahydro-pyrazolo[1,5-d][1,4]oxazepin-8(7H)-one derivatives as telomerase inhibitors
  作者：Xin-Hua Liu、Ying-Ming Jia、Bao-An Song、Zhi-xiang Pang、Song Yang

  DOI：10.1016/j.bmcl.2012.11.101

  日期：2013.2

  Eight novel 4,5-tetrahydropyrazolo[1,5-d][1,4] oxazepine derivatives have been synthesized and purified to be screened for anticancer activity. By a modified TRAP assay, some titled compounds were tested against telomerase, and compound 4a showed the most potent inhibitory activity with IC50 value at 0.78 +/- 0.22 mu M. Western blot assays showed that compounds 4a and 4b could inhibit expression of Cyclin D1, TERT, phospho-AKT and PI3K/AKT pathway. (c) 2012 Elsevier Ltd. All rights reserved.