3-Isopropyl-1-(3-methoxybenzyl)-1-(3-(phenylethynyl)benzyl)urea | 1283596-32-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 3-Isopropyl-1-(3-methoxybenzyl)-1-(3-(phenylethynyl)benzyl)urea
• 英文别名: 1-[(3-methoxyphenyl)methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea
• CAS: 1283596-32-6
• 化学式: C₂₇H₂₈N₂O₂
• 分子量: 412.532
• InChiKey: WCGLXHAPTRXOBU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  31
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  41.6
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  3-phenylethynyltoluenamine 、 3-甲氧基苯甲醛 在 溶剂黄146 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 19.0h， 生成 3-Isopropyl-1-(3-methoxybenzyl)-1-(3-(phenylethynyl)benzyl)urea
  参考文献：
  名称：

  Trisubstituted ureas as potent and selective mPGES-1 inhibitors

  摘要：

  A novel series of trisubstituted ureas has been identified as potent and selective mPGES-1 inhibitors. These compounds are selective over other prostanoid enzymes such as PGF synthase and TX synthase. This series of inhibitors was developed by lead optimization of a hit from an internal HTS campaign. Lead compound 42 is potent in A549 cell assay (IC50 of 0.34 mu M) and in human whole blood assay (IC50 of 2.1 mu M). An efficient and versatile one-pot strategy for the formation of ureas, involving a reductive amination, was developed to generate these inhibitors. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.006

文献信息

• Trisubstituted ureas as potent and selective mPGES-1 inhibitors
  作者：Jean-François Chiasson、Louise Boulet、Christine Brideau、Anh Chau、David Claveau、Bernard Côté、Diane Ethier、André Giroux、Jocelyne Guay、Sébastien Guiral、Joseph Mancini、Frédéric Massé、Nathalie Méthot、Denis Riendeau、Patrick Roy、Joel Rubin、Daigen Xu、Hongping Yu、Yves Ducharme、Richard W. Friesen

  DOI：10.1016/j.bmcl.2011.01.006

  日期：2011.3

  A novel series of trisubstituted ureas has been identified as potent and selective mPGES-1 inhibitors. These compounds are selective over other prostanoid enzymes such as PGF synthase and TX synthase. This series of inhibitors was developed by lead optimization of a hit from an internal HTS campaign. Lead compound 42 is potent in A549 cell assay (IC50 of 0.34 mu M) and in human whole blood assay (IC50 of 2.1 mu M). An efficient and versatile one-pot strategy for the formation of ureas, involving a reductive amination, was developed to generate these inhibitors. (C) 2011 Elsevier Ltd. All rights reserved.