WS2F34Uhh4 | 1184914-98-4

• 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
• 英文名称: WS2F34Uhh4
• 英文别名: tert-butyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate
• CAS: 1184914-98-4
• 化学式: C₃₁H₄₃N₅O₄
• 分子量: 549.714
• InChiKey: QJNGQOIWXRTCJX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  40
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  98.6
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  WS2F34Uhh4 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以71%的产率得到N1-((1H-benzimidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
  参考文献：
  名称：

  Synthesis and SAR of novel isoquinoline CXCR4 antagonists with potent anti-HIV activity

  摘要：

  Using AMD070 as a starting point for structural modification, a novel series of isoquinoline CXCR4 antagonists was developed. A structure-activity scan of alternate lower heterocycles led to the 3-isoquinolinyl moiety as an attractive replacement for benzimidazole. Side chain optimization in the isoquinoline series led to a number of compounds with low nanomolar anti-HIV activities and promising rat PK properties. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.118
• 作为产物：
  描述：

  tert-butyl (4-((5,6,7,8-tetrahydroquinolin-8-yl)amino)butyl)carbamate 、 2-(氯甲基)-1H-苯并[d]咪唑-1-羧酸叔丁酯 在 N,N-二异丙基乙胺 、 potassium iodide 作用下， 以 乙腈 为溶剂， 以83%的产率得到WS2F34Uhh4
  参考文献：
  名称：

  Synthesis and SAR of novel isoquinoline CXCR4 antagonists with potent anti-HIV activity

  摘要：

  Using AMD070 as a starting point for structural modification, a novel series of isoquinoline CXCR4 antagonists was developed. A structure-activity scan of alternate lower heterocycles led to the 3-isoquinolinyl moiety as an attractive replacement for benzimidazole. Side chain optimization in the isoquinoline series led to a number of compounds with low nanomolar anti-HIV activities and promising rat PK properties. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.118