10-Chloro-12-(3-methoxyphenyl)-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene | 1354832-13-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 10-Chloro-12-(3-methoxyphenyl)-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
• CAS: 1354832-13-5
• 化学式: C₁₆H₁₁ClN₄O
• 分子量: 310.743
• InChiKey: FXLZNBNEJJNQRK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.61
• 重原子数：
  22.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  52.31
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  10-Chloro-12-(3-methoxyphenyl)-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene 在 三溴化硼 、 N,N'-二环己基碳二亚胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 15.0h， 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] furan-2-carboxylate
  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
• 作为产物：
  描述：

  12-(3-methoxyphenyl)-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaen-10-one 在 三氯氧磷 作用下， 反应 3.0h， 以88%的产率得到10-Chloro-12-(3-methoxyphenyl)-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
  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