4,4'-bis(5-bromopentoxy)-3,3'-dicarboxymethyl-4,4'-dihydroxydiphenyl-methane | 327028-16-0

• 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: 4,4'-bis(5-bromopentoxy)-3,3'-dicarboxymethyl-4,4'-dihydroxydiphenyl-methane
• 英文别名: Methyl 2-(5-bromopentoxy)-5-[[4-(5-bromopentoxy)-3-methoxycarbonylphenyl]methyl]benzoate；methyl 2-(5-bromopentoxy)-5-[[4-(5-bromopentoxy)-3-methoxycarbonylphenyl]methyl]benzoate
• CAS: 327028-16-0
• 化学式: C₂₇H₃₄Br₂O₆
• 分子量: 614.371
• InChiKey: QBJTZAVRGRVPHS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  35
• 可旋转键数：
  18
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  71.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4,4'-bis(5-bromopentoxy)-3,3'-dicarboxymethyl-4,4'-dihydroxydiphenyl-methane 在 sodium hydroxide 、 potassium carbonate 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 7.5h， 生成 1,7,21,27-tetraoxa-9,17,29,37-tetracarboxy[7.1.7.1]paracyclophane
  参考文献：
  名称：

  Anionic Cyclophanes as Potential Reversal Agents of Muscle Relaxants by Chemical Chelation

  摘要：

  A series of carboxyl-containing cyclophanes have been designed and synthesised as chemical chelators (or host molecules) of cationic muscle relaxant drugs (or guest molecules). Three of these cyclophane derivatives, 1-3, have been shown by NMR to form 1:1 complexes with the muscle relaxants pancuronium. 4 and gallamine, 5 in D2O, with association constants up to 10(4) M-1. When tested in an in vitro chick biventer muscle preparation, the cyclophanes reversed the neuromuscular block induced by pancuronium and gallamine, with 3 having the most effective reversal against pancuronium (EC50 40 muM). (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00017-3
• 作为产物：
  描述：

  5,5'-亚甲基二水杨酸 在 盐酸 、 potassium carbonate 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 12.5h， 生成 4,4'-bis(5-bromopentoxy)-3,3'-dicarboxymethyl-4,4'-dihydroxydiphenyl-methane
  参考文献：
  名称：

  Use of chemical chelators as reversal agents for drug-induced neuromuscular block

  摘要：

  本发明涉及使用化学螯合剂制备药物以逆转药物诱导的神经肌肉阻滞，以及提供神经肌肉阻滞和逆转的试剂盒，以及具有一般式（A）其中R为（a），（b）或（c）的环戊烷衍生物或一般式（B）其中X为（a），（b）或（d）的环烷衍生物或其药学上可接受的盐。

  公开号：

  US07265099B1

文献信息

• Anionic Cyclophanes as Potential Reversal Agents of Muscle Relaxants by Chemical Chelation
  作者：Kenneth S. Cameron、Lee Fielding、Rona Mason、Alan W. Muir、David C. Rees、Simon Thorn、Ming-Qiang Zhang

  DOI：10.1016/s0960-894x(02)00017-3

  日期：2002.3

  A series of carboxyl-containing cyclophanes have been designed and synthesised as chemical chelators (or host molecules) of cationic muscle relaxant drugs (or guest molecules). Three of these cyclophane derivatives, 1-3, have been shown by NMR to form 1:1 complexes with the muscle relaxants pancuronium. 4 and gallamine, 5 in D2O, with association constants up to 10(4) M-1. When tested in an in vitro chick biventer muscle preparation, the cyclophanes reversed the neuromuscular block induced by pancuronium and gallamine, with 3 having the most effective reversal against pancuronium (EC50 40 muM). (C) 2002 Elsevier Science Ltd. All rights reserved.
• Use of chemical chelators as reversal agents for drug-induced neuromuscular block
  申请人：Organon N.V.

  公开号：US07265099B1

  公开（公告）日：2007-09-04

  The invention relates to the use of chemical chelators for the preparation of a medicament for the reversal of drug-induced neuromuscular block, to a kit for providing neuromuscular block and its reversal, and to cyclophane derivatives having general formula (A) wherein R is (a), (b) or (c); or general formula (B) wherein X is (a), (b) or (d), or a pharmaceutically acceptable salt thereof.

  本发明涉及使用化学螯合剂制备药物以逆转药物诱导的神经肌肉阻滞，以及提供神经肌肉阻滞和逆转的试剂盒，以及具有一般式（A）其中R为（a），（b）或（c）的环戊烷衍生物或一般式（B）其中X为（a），（b）或（d）的环烷衍生物或其药学上可接受的盐。