3-[(4-Chlorophenyl)methoxy]benzonitrile

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 3-[(4-Chlorophenyl)methoxy]benzonitrile
• 化学式: C₁₄H₁₀ClNO
• mdl: MFCD06628691
• 分子量: 243.692
• InChiKey: NJSMUMCUHUPLTM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.071
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-[(4-Chlorophenyl)methoxy]benzonitrile 在 lithium hexamethyldisilazane 作用下， 生成 3-[(4-Chlorophenyl)methoxy]benzamidine
  参考文献：
  名称：

  Design, synthesis and evaluation of potential inhibitors of HIV gp120–CD4 interactions

  摘要：

  This paper describes an approach to prevent HIV-cell fusion by disrupting the interaction between HIV protein gp120 and CD4 receptor. The CD4 residues Phe43 and Arg59 make important interactions with gp120. Small molecule analogues were made to mimic the crucial features of these residues. The analogues were assayed using a cellular 'FIGS' assay to measure inhibition of cell fusion and caused some inhibition. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.02.091
• 作为产物：
  描述：

  3-氰基苯酚 、 4-氯氯苄 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以68%的产率得到3-[(4-Chlorophenyl)methoxy]benzonitrile
  参考文献：
  名称：

  Design, synthesis and evaluation of potential inhibitors of HIV gp120–CD4 interactions

  摘要：

  This paper describes an approach to prevent HIV-cell fusion by disrupting the interaction between HIV protein gp120 and CD4 receptor. The CD4 residues Phe43 and Arg59 make important interactions with gp120. Small molecule analogues were made to mimic the crucial features of these residues. The analogues were assayed using a cellular 'FIGS' assay to measure inhibition of cell fusion and caused some inhibition. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.02.091

文献信息

• Design, synthesis and evaluation of potential inhibitors of HIV gp120–CD4 interactions
  作者：Cyrille Boussard、Thomas Klimkait、Naheed Mahmood、Martin Pritchard、Ian H. Gilbert

  DOI：10.1016/j.bmcl.2004.02.091

  日期：2004.5

  This paper describes an approach to prevent HIV-cell fusion by disrupting the interaction between HIV protein gp120 and CD4 receptor. The CD4 residues Phe43 and Arg59 make important interactions with gp120. Small molecule analogues were made to mimic the crucial features of these residues. The analogues were assayed using a cellular 'FIGS' assay to measure inhibition of cell fusion and caused some inhibition. (C) 2004 Elsevier Ltd. All rights reserved.