| 1029135-31-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1029135-31-6
• 化学式: C₂₁H₁₇ClF₃N₇O₄
• 分子量: 523.859
• InChiKey: QHWFRLGWLUVLED-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.97
• 重原子数：
  36.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  165.17
• 氢给体数：
  4.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  在 tin(ll) chloride 作用下， 以 乙醇 为溶剂， 生成 N-[4-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)phenyl]-N'-[4-chloro-3-(trifluoromethyl)phenyl]urea
  参考文献：
  名称：

  Scaffold oriented synthesis. Part 2: Design, synthesis and biological evaluation of pyrimido-diazepines as receptor tyrosine kinase inhibitors

  摘要：

  We report the discovery of the pyrimido-diazepine scaffolds as novel adenine mimics. Structure-based design led to the discovery of analogs with potent inhibitory activity against receptor tyrosine kinases, such as KDR, Flt3 and c-Kit. Compound 14 exhibited low nanomolar KDR enzymatic and cellular potencies (IC50 = 9 and 52 nM, respectively). (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.03.021
• 作为产物：
  描述：

  1-(4-amino-5-nitrophenyl)-3-(6-aminopyrimidin-4-ylamino)propan-1-one 、 4-氯-3-三氟甲基异氰酸苯酯 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Scaffold oriented synthesis. Part 2: Design, synthesis and biological evaluation of pyrimido-diazepines as receptor tyrosine kinase inhibitors

  摘要：

  We report the discovery of the pyrimido-diazepine scaffolds as novel adenine mimics. Structure-based design led to the discovery of analogs with potent inhibitory activity against receptor tyrosine kinases, such as KDR, Flt3 and c-Kit. Compound 14 exhibited low nanomolar KDR enzymatic and cellular potencies (IC50 = 9 and 52 nM, respectively). (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.03.021