N-Benzyl-1-(3-(benzyloxy)phenyl)methanamine | 892580-01-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-Benzyl-1-(3-(benzyloxy)phenyl)methanamine
• 英文别名: 1-phenyl-N-[(3-phenylmethoxyphenyl)methyl]methanamine
• CAS: 892580-01-7
• 化学式: C₂₁H₂₁NO
• mdl: MFCD07409392
• 分子量: 303.404
• InChiKey: PITGQRKFJHYWAE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  23
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  21.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N-Benzyl-1-(3-(benzyloxy)phenyl)methanamine 、 异氰酸异丙酯 生成 1-Benzyl-1-(3-(benzyloxy)benzyl)-3-isopropylurea
  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
• 作为产物：
  描述：

  苯甲醛 、 3-苄氧基苄胺 在 溶剂黄146 、 三乙酰氧基硼氢化钠 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 19.0h， 生成 N-Benzyl-1-(3-(benzyloxy)phenyl)methanamine
  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

• Carltonine-derived compounds for targeted butyrylcholinesterase inhibition
  作者：Filip Pidany、Jana Kroustkova、Jaroslav Jenco、Katerina Hradiska Breiterova、Lubica Muckova、Lucie Novakova、Jiri Kunes、Jakub Fibigar、Tomas Kucera、Martin Novak、Ales Sorf、Martina Hrabinova、Lenka Pulkrabkova、Jiri Janousek、Ondrej Soukup、Daniel Jun、Jan Korabecny、Lucie Cahlikova

  DOI：10.1039/d4md00060a

  日期：——

  Innovative chemotype design provided 41 novel hBChE inhibitors. CNS availability was predicted using the BBB score. Potent derivatives showed favorable drug-like properties and acceptable safety profiles in SH-SY5Y and HepG2 cells.