N-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide | 1245631-35-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide
• 英文别名: N-[[3-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
• CAS: 1245631-35-9
• 化学式: C₂₈H₃₃N₇O₂
• 分子量: 499.616
• InChiKey: SVTLFCXUNYHCEY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  37
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  106
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1-(1-(3-(aminomethyl)phenyl)-3-tert-butyl-1H-pyrazol-5-yl)-3-phenylurea 、 (3,5-二甲基吡唑-1-基)乙酸 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 生成 N-(3-(3-tert-butyl-5-(3-phenylureido)-1H-pyrazol-1-yl)benzyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide
  参考文献：
  名称：

  Enhanced selectivity profile of pyrazole-urea based DFG-out p38α inhibitors

  摘要：

  By targeting an extended region of the conventional 'DFG-out' pocket of p38 alpha, while minimizing interactions with the specificity pocket and eliminating interactions with the adenine binding site, we are able to design and synthesize a number of pyrazole-urea based DFG-out p38 alpha inhibitors with good potencies, and excellent selectivity. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.073

文献信息

• Enhanced selectivity profile of pyrazole-urea based DFG-out p38α inhibitors
  作者：Hu Liu、Cyrille Kuhn、Frederic Feru、Suzanne L. Jacques、Gayatri D. Deshmukh、Ping Ye、Glen R. Rennie、Theresa Johnson、Steven Kazmirski、Simon Low、Rocco Coli、Yuan-hua Ding、Alan C. Cheng、Haile Tecle、Jessie M. English、Robert Stanton、Joe C. Wu

  DOI：10.1016/j.bmcl.2010.06.073

  日期：2010.8

  By targeting an extended region of the conventional 'DFG-out' pocket of p38 alpha, while minimizing interactions with the specificity pocket and eliminating interactions with the adenine binding site, we are able to design and synthesize a number of pyrazole-urea based DFG-out p38 alpha inhibitors with good potencies, and excellent selectivity. (c) 2010 Elsevier Ltd. All rights reserved.