1,4-Bis[(4-benzyloxyphenyl)methyl]-1,4-diazepane

• 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: 1,4-Bis[(4-benzyloxyphenyl)methyl]-1,4-diazepane
• 英文别名: 1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
• 化学式: C₃₃H₃₆N₂O₂
• 分子量: 492.661
• InChiKey: FPRDRUFPXKOCGG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  37
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  24.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  高哌嗪 、 4-苄氧基苯甲醛 在 polymer-bound trimethylammonium cyanoborohydride 作用下， 以 溶剂黄146 、 1,2-二氯乙烷 为溶剂， 以72%的产率得到1,4-Bis[(4-benzyloxyphenyl)methyl]-1,4-diazepane
  参考文献：
  名称：

  Identification of New Diamine Scaffolds with Activity against Mycobacterium tuberculosis

  摘要：

  A diverse 5000-compound library was synthesized from commercially available diamines and screened for activity against Mycobacterium tuberculosis in vitro, revealing 143 hits with minimum inhibitory concentration (MIC) equal to or less than 12.5 mu M. New prospective scaffolds with antitubercular activity derived from homopiperazine, phenyl- and benzyl-substituted piperazines, 4-aminomethylpiperidine, 4-aminophenylethylamine, and 4,4'-methylenebiscyclohexylamine were identified. Compound SQ775 derived from homopiperazine and compound SQ786 derived from benzylpiperazine had potent antimicrobial activity against M. tuberculosis in experimental animals in vivo.

  DOI：

  10.1021/jm050948+

文献信息

• [EN] METHODS AND COMPOSITIONS COMPRISING DIAMINES AS NEW ANTI-TUBERCULAR THERAPEUTICS<br/>[FR] PROCEDES ET COMPOSITIONS RENFERMANT DES DIAMINES COMME NOUVEAUX PRODUITS THERAPEUTIQUES ANTITUBERCULEUX
  申请人：SEQUELLA INC

  公开号：WO2005034857A3

  公开（公告）日：2005-10-20
• Identification of New Diamine Scaffolds with Activity against <i>Mycobacterium tuberculosis</i>
  作者：Elena Bogatcheva、Colleen Hanrahan、Boris Nikonenko、Rowena Samala、Ping Chen、Jacqueline Gearhart、Francis Barbosa、Leo Einck、Carol A. Nacy、Marina Protopopova

  DOI：10.1021/jm050948+

  日期：2006.6.1

  A diverse 5000-compound library was synthesized from commercially available diamines and screened for activity against Mycobacterium tuberculosis in vitro, revealing 143 hits with minimum inhibitory concentration (MIC) equal to or less than 12.5 mu M. New prospective scaffolds with antitubercular activity derived from homopiperazine, phenyl- and benzyl-substituted piperazines, 4-aminomethylpiperidine, 4-aminophenylethylamine, and 4,4'-methylenebiscyclohexylamine were identified. Compound SQ775 derived from homopiperazine and compound SQ786 derived from benzylpiperazine had potent antimicrobial activity against M. tuberculosis in experimental animals in vivo.