[3-(10-Morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate | 1354832-19-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 英文名称: [3-(10-Morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate
• CAS: 1354832-19-1
• 化学式: C₂₇H₃₁N₅O₃
• 分子量: 473.575
• InChiKey: OBCVETCQKAEILS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  35
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  81.8
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-甲基-3-硝基吡啶 在 氯胺 、 tin(II) chloride dihdyrate 、 potassium tert-butylate 、 sodium 、 三溴化硼 、 四氯化钛 、 N,N'-二环己基碳二亚胺 、 三氯氧磷 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 46.0h， 生成 [3-(10-Morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenyl] 2-propylpentanoate
  参考文献：
  名称：

  Discovery and bioactivity of 4-(2-arylpyrido[3′,2′:3,4]pyrrolo[1,2-f][1,2,4]triazin-4-yl) morpholine derivatives as novel PI3K inhibitors

  摘要：

  PI3K is a promising therapeutic target for cancer. With PI-103 as the lead compound, we designed and synthesized 4-(2-arylpyrido[3',2':3,4] pyrrolo[1,2-f][1,2,4]triazin-4-yl)morpholine derivatives. 9, 10a, 10d, 10e had the IC50 against PI3K alpha comparable with PI-103. All of the compounds showed selectivity over 15 tested protein kinases and anti-proliferative activity at micromolar concentration against several cancer cell lines. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.11.003

文献信息

• Discovery and bioactivity of 4-(2-arylpyrido[3′,2′:3,4]pyrrolo[1,2-f][1,2,4]triazin-4-yl) morpholine derivatives as novel PI3K inhibitors
  作者：Jia Wang、Xiang Wang、Yanhong Chen、Simeng Chen、Guang Chen、Linjiang Tong、Linghua Meng、Yuyuan Xie、Jian Ding、Chunhao Yang

  DOI：10.1016/j.bmcl.2011.11.003

  日期：2012.1

  PI3K is a promising therapeutic target for cancer. With PI-103 as the lead compound, we designed and synthesized 4-(2-arylpyrido[3',2':3,4] pyrrolo[1,2-f][1,2,4]triazin-4-yl)morpholine derivatives. 9, 10a, 10d, 10e had the IC50 against PI3K alpha comparable with PI-103. All of the compounds showed selectivity over 15 tested protein kinases and anti-proliferative activity at micromolar concentration against several cancer cell lines. (C) 2011 Elsevier Ltd. All rights reserved.