tert-butyl 4-[2-[3-[3-(1H-tetrazol-5-yl)phenyl]phenoxy]ethyl]indole-1-carboxylate | 1192505-79-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: tert-butyl 4-[2-[3-[3-(1H-tetrazol-5-yl)phenyl]phenoxy]ethyl]indole-1-carboxylate
• 英文别名: tert-butyl 4-[2-[3-[3-(2H-tetrazol-5-yl)phenyl]phenoxy]ethyl]indole-1-carboxylate
• CAS: 1192505-79-5
• 化学式: C₂₈H₂₇N₅O₃
• 分子量: 481.554
• InChiKey: USMWMLKAXHPGDD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  36
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  94.9
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-[2-[3-[3-(1H-tetrazol-5-yl)phenyl]phenoxy]ethyl]indole-1-carboxylate 在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 生成 C₂₃H₁₉N₅O
  参考文献：
  名称：

  Structure-based design of substituted biphenyl ethylene ethers as ligands binding in the hydrophobic pocket of gp41 and blocking the helical bundle formation

  摘要：

  A series of substituted biphenyl ethylene ether compounds has been designed to target the gp41 N-trimer in order to inhibit formation of the six-helical bundle that represents the end state of gp41-mediated viral fusion. A size exclusion HPLC based helical bundle formation (HBF) assay was developed to evaluate in vitro inhibitory affinity of the inhibitors. The most potent compound 1 had an IC(50) of 31 mu M. The binding of compound 1 to the proposed hydrophobic pocket of gp41 was further validated by site-directed peptide mutagenesis experiments. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.08.018
• 作为产物：
  描述：

  tert-butyl 4-(2-((3'-cyano-[1,1'-biphenyl]-3-yl)oxy)ethyl)-1H-indole-1-carboxylate 、 三正丁基叠氮化锡 生成 tert-butyl 4-[2-[3-[3-(1H-tetrazol-5-yl)phenyl]phenoxy]ethyl]indole-1-carboxylate
  参考文献：
  名称：

  Structure-based design of substituted biphenyl ethylene ethers as ligands binding in the hydrophobic pocket of gp41 and blocking the helical bundle formation

  摘要：

  A series of substituted biphenyl ethylene ether compounds has been designed to target the gp41 N-trimer in order to inhibit formation of the six-helical bundle that represents the end state of gp41-mediated viral fusion. A size exclusion HPLC based helical bundle formation (HBF) assay was developed to evaluate in vitro inhibitory affinity of the inhibitors. The most potent compound 1 had an IC(50) of 31 mu M. The binding of compound 1 to the proposed hydrophobic pocket of gp41 was further validated by site-directed peptide mutagenesis experiments. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.08.018