1-(4-bromobutoxy)-4-(trifluoromethoxy)benzene | 1195950-16-3

• 英文名称: 1-(4-bromobutoxy)-4-(trifluoromethoxy)benzene
• CAS: 1195950-16-3
• 化学式: C₁₁H₁₂BrF₃O₂
• 分子量: 313.114
• InChiKey: MOOYMVZCGPVXFI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  17
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-(4-bromobutoxy)-4-(trifluoromethoxy)benzene 、 甲胺 以 乙醇 为溶剂， 生成 C₁₂H₁₆F₃NO₂
  参考文献：
  名称：

  Discovery of highly potent novel antifungal azoles by structure-based rational design

  摘要：

  On the basis of the active site of lanosterol 14 alpha-demethylase from Candida albicans (CACYP51), a series of new azoles were designed and synthesized. All the new azoles show excellent in vitro activity against most of the tested pathogenic fungi, which represent a class of promising leads for the development of novel antifungal agents. The MIC80 value of compounds 8c, 8i and 8n against C. albicans is 0.001 mu g/mL, indicating that these compounds are more potent than fluconazole, itraconazole and voriconazole. Flexible molecular docking was used to analyze the structure-activity relationships (SARs) of the compounds. The designed compounds interact with CACYP51 through hydrophobic, van der Waals and hydrogen-bonding interactions. (C) 2009 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2009.07.144
• 作为产物：
  描述：

  1,4-二溴丁烷 、 对三氟甲氧基苯酚 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 1-(4-bromobutoxy)-4-(trifluoromethoxy)benzene
  参考文献：
  名称：

  Discovery of highly potent novel antifungal azoles by structure-based rational design

  摘要：

  On the basis of the active site of lanosterol 14 alpha-demethylase from Candida albicans (CACYP51), a series of new azoles were designed and synthesized. All the new azoles show excellent in vitro activity against most of the tested pathogenic fungi, which represent a class of promising leads for the development of novel antifungal agents. The MIC80 value of compounds 8c, 8i and 8n against C. albicans is 0.001 mu g/mL, indicating that these compounds are more potent than fluconazole, itraconazole and voriconazole. Flexible molecular docking was used to analyze the structure-activity relationships (SARs) of the compounds. The designed compounds interact with CACYP51 through hydrophobic, van der Waals and hydrogen-bonding interactions. (C) 2009 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2009.07.144

文献信息

• Discovery of dihydropyrazino-benzimidazole derivatives as metabotropic glutamate receptor-2 (mGluR2) positive allosteric modulators (PAMs)
  作者：György Szabó、Sándor Kolok、Zoltán Orgován、Mónika Vastag、Zoltán Béni、János Kóti、Katalin Sághy、György I. Lévay、István Greiner、György M. Keserű

  DOI：10.1016/j.ejmech.2019.111881

  日期：2020.1

  A scaffold hopping strategy converted the known 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenylpiperidine core (1 and 2) by cyclization to a fused [6 + 5+6] membered heterocyclic mGluR2 PAM scaffold. Pharmacophore guided structure-activity relationship (SAR) studies resulted in a series of potent and metabolically stable mGluR2 PAMs. A representative optimized compound (95) having the most balanced

  支架跳跃策略通过环化将已知的[[1-（1-甲基-1H-咪唑-2-基）甲基] -4-苯基哌啶核心（1和2）转化为稠合的[6 + 5 + 6]杂环mGluR2 PAM脚手架。药理学指导的结构活性关系（SAR）研究导致了一系列有效且代谢稳定的mGluR2 PAM。具有最平衡特征的代表性优化化合物（95）在PCP诱导的小鼠超运动模型中显示了功效，该模型揭示了新的化学型是靶向mGluR2受体的有希望的PAM导联，并为进一步的翻译研究提供了支持。