4-(2,4-difluorobenzoyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1H-pyrrole-2-carboxamide | 1237492-36-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-(2,4-difluorobenzoyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1H-pyrrole-2-carboxamide
• CAS: 1237492-36-2
• 化学式: C₁₇H₁₈F₂N₂O₃
• 分子量: 336.338
• InChiKey: ICJPMIDREVHXLH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  82.2
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3-氨基-2-甲基-丁烷-2-醇 、 在 N,N-二甲基乙酰胺 作用下， 生成 4-(2,4-difluorobenzoyl)-N-(3-hydroxy-3-methylbutan-2-yl)-1H-pyrrole-2-carboxamide
  参考文献：
  名称：

  The discovery and initial optimisation of pyrrole-2-carboxamides as inhibitors of p38α MAP kinase

  摘要：

  A novel pyrrole-2-carboxamide series of p38 alpha inhibitors, discovered through the application of virtual screening, is presented. Following evaluation of activity, selectivity and developability properties of commercially available analogues, a synthesis program enabled rapid assessment of the series' suitability for further lead optimisation studies. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.011

文献信息

• The discovery and initial optimisation of pyrrole-2-carboxamides as inhibitors of p38α MAP kinase
  作者：Kenneth Down、Paul Bamborough、Catherine Alder、Amanda Campbell、John A. Christopher、Maria Gerelle、Steve Ludbrook、Dave Mallett、Geoff Mellor、David D. Miller、Rosannah Pearson、Keith Ray、Yemisi Solanke、Don Somers

  DOI：10.1016/j.bmcl.2010.05.011

  日期：2010.7

  A novel pyrrole-2-carboxamide series of p38 alpha inhibitors, discovered through the application of virtual screening, is presented. Following evaluation of activity, selectivity and developability properties of commercially available analogues, a synthesis program enabled rapid assessment of the series' suitability for further lead optimisation studies. (c) 2010 Elsevier Ltd. All rights reserved.