2,2,2-trichloro-1-[4-(2,6-dichlorobenzoyl)-1H-pyrrol-2-yl]-1-ethanone

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,2,2-trichloro-1-[4-(2,6-dichlorobenzoyl)-1H-pyrrol-2-yl]-1-ethanone
• 英文别名: 2,2,2-trichloro-1-[4-(2,6-dichlorobenzoyl)-1H-pyrrol-2-yl]ethanone
• 化学式: C₁₃H₆Cl₅NO₂
• 分子量: 385.461
• InChiKey: TVFKASVPFFVNRG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  49.9
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2,2,2-trichloro-1-[4-(2,6-dichlorobenzoyl)-1H-pyrrol-2-yl]-1-ethanone 在 sodium hydroxide 作用下， 以 水 为溶剂， 生成 4-(2,6-dichlorobenzoyl)-1H-pyrrole-2-carboxylic acid
  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
• 作为产物：
  描述：

  2-(三氯乙酰)吡咯 、 2,6-二氯苯甲酰氯 在 aluminum (III) chloride 作用下， 以 氯仿 为溶剂， 生成 2,2,2-trichloro-1-[4-(2,6-dichlorobenzoyl)-1H-pyrrol-2-yl]-1-ethanone
  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

• US7553832B2
  申请人：——

  公开号：US7553832B2

  公开（公告）日：2009-06-30
• 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.