1-(1H-Imidazol-4-ylmethyl)-4-(4-methoxy-benzenesulfonyl)-2-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 1-(1H-Imidazol-4-ylmethyl)-4-(4-methoxy-benzenesulfonyl)-2-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
• 英文别名: 1-(1H-imidazol-5-ylmethyl)-4-(4-methoxyphenyl)sulfonyl-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
• 化学式: C₂₈H₃₀N₄O₃S
• 分子量: 502.637
• InChiKey: AZPRVIIDMNLACN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  36
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  86.9
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-氧代-4-苯基丁酸乙酯 在 三乙基硅烷 、 sodium hydroxide 、 lithium aluminium tetrahydride 、 溶剂黄146 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 1,2-二氯乙烷 、 甲苯 为溶剂， 反应 56.0h， 生成 1-(1H-Imidazol-4-ylmethyl)-4-(4-methoxy-benzenesulfonyl)-2-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
  参考文献：
  名称：

  Benzodiazepine-based selective inhibitors of mitochondrial F 1 F 0 ATP hydrolase

  摘要：

  A series of benzodiazepine-based inhibitors of mitochondrial F1F0 ATP hydrolase were prepared and evaluated for their ability to selectively inhibit the enzyme in the forward direction. Compounds from this series showed excellent potency and selectivity for ATP hydrolase versus ATP synthase, suggesting a potentially beneficial profile useful for the treatment of ischemic heart disease. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.11.052

文献信息

• Methods and compositions for treating diseases and conditions associated with mitochondrial function
  申请人：THE REGENTS OF THE UNIVERSITY OF MICHIGAN

  公开号：EP2216073A1

  公开（公告）日：2010-08-11

  The present invention relates to chemical compounds, methods for their discovery, and their therapeutic use. In particular, the present invention provides compounds as therapeutic agents to treat a number of conditions associated with the faulty regulation of the processes of programmed cell death, autoimmunity, inflammation, hyperproliferation, mitochondrial F1F0 ATP hydrolase associated disorders, and the like.

  本发明涉及化合物、发现化合物的方法及其治疗用途。特别是，本发明提供了作为治疗剂的化合物，用于治疗与程序性细胞死亡、自身免疫、炎症、过度增殖、线粒体 F1F0 ATP水解酶相关紊乱等过程的调节失误有关的多种疾病。
• Benzodiazepine-based selective inhibitors of mitochondrial F 1 F 0 ATP hydrolase
  作者：Lawrence G. Hamann、Charles Z. Ding、Arthur V. Miller、Cort S. Madsen、Paulina Wang、Philip D. Stein、Andrew T. Pudzianowski、David W. Green、Hossain Monshizadegan、Karnail S. Atwal

  DOI：10.1016/j.bmcl.2003.11.052

  日期：2004.2

  A series of benzodiazepine-based inhibitors of mitochondrial F1F0 ATP hydrolase were prepared and evaluated for their ability to selectively inhibit the enzyme in the forward direction. Compounds from this series showed excellent potency and selectivity for ATP hydrolase versus ATP synthase, suggesting a potentially beneficial profile useful for the treatment of ischemic heart disease. (C) 2003 Elsevier Ltd. All rights reserved.