1-(5-(3-(dimethylamino)propanoyl)-2-methylphenyl)-3-(3-(trifluoromethyl)phenyl)urea | 1029135-24-7

• 英文名称: 1-(5-(3-(dimethylamino)propanoyl)-2-methylphenyl)-3-(3-(trifluoromethyl)phenyl)urea
• CAS: 1029135-24-7
• 化学式: C₂₀H₂₂F₃N₃O₂
• 分子量: 393.409
• InChiKey: HWPRHBOSVUYYCQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.79
• 重原子数：
  28.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  61.44
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1-(5-(3-(dimethylamino)propanoyl)-2-methylphenyl)-3-(3-(trifluoromethyl)phenyl)urea 、 4,5,6-三氨基嘧啶 以 乙醇 为溶剂， 生成 N-[5-(4-amino-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-2-methylphenyl]-N'-[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-(5-acetyl-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]urea 、 n,n-二甲基亚甲基碘化胺 以 乙腈 为溶剂， 生成 1-(5-(3-(dimethylamino)propanoyl)-2-methylphenyl)-3-(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