| 421552-24-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• CAS: 421552-24-1
• 化学式: C₃₇H₄₇N₅O₅
• 分子量: 641.811
• InChiKey: QCXNVIKYELJAOV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.47
• 重原子数：
  47.0
• 可旋转键数：
  9.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  107.81
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以20.2 mg的产率得到N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(2-(aminomethyl)-4-(methoxymethyl)benzyl)-5,6,7,8-tetrahydroquinolin-8-amine
  参考文献：
  名称：

  Synthesis and SAR of novel CXCR4 antagonists that are potent inhibitors of T tropic (X4) HIV-1 replication

  摘要：

  An early lead from the AMD070 program was optimized and a structure-activity relationship was developed for a novel series of heterocyclic containing compounds. Potent CXCR4 antagonists were identified based on anti-HIV-1 activity and Ca(2+) flux inhibition that displayed good pharmacokinetics in rat and dog. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.023
• 作为产物：
  描述：

  tert-butyl (((2-(((tert-butoxycarbonyl)amino)methyl)-4-(hydroxymethyl)benzyl)(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)-1H-benzo[d]imidazole-1-carboxylate 、 碘甲烷 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 反应 1.5h， 生成
  参考文献：
  名称：

  Synthesis and SAR of novel CXCR4 antagonists that are potent inhibitors of T tropic (X4) HIV-1 replication

  摘要：

  An early lead from the AMD070 program was optimized and a structure-activity relationship was developed for a novel series of heterocyclic containing compounds. Potent CXCR4 antagonists were identified based on anti-HIV-1 activity and Ca(2+) flux inhibition that displayed good pharmacokinetics in rat and dog. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.023