4-amino-5-(2-methoxybenzoyl)-1-(4-methoxybenzyl)-2-(4-phenoxyphenyl)-1H-pyrrole-3-carbonitrile | 1207477-03-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-amino-5-(2-methoxybenzoyl)-1-(4-methoxybenzyl)-2-(4-phenoxyphenyl)-1H-pyrrole-3-carbonitrile
• CAS: 1207477-03-9
• 化学式: C₃₃H₂₇N₃O₄
• 分子量: 529.595
• InChiKey: FFMMWDMXQMVOHB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  40.0
• 可旋转键数：
  9.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  99.5
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  4-amino-5-(2-methoxybenzoyl)-1-(4-methoxybenzyl)-2-(4-phenoxyphenyl)-1H-pyrrole-3-carbonitrile 在 茴香硫醚 作用下， 反应 2.0h， 生成 4-amino-5-(2-methoxybenzoyl)-2-(4-phenoxyphenyl)-1H-pyrrole-3-carboxamide
  参考文献：
  名称：

  Pyrrole derivatives as potent inhibitors of lymphocyte-specific kinase: Structure, synthesis, and SAR

  摘要：

  We have described the synthesis, enzyme inhibitory activity, structure-activity relationships, and proposed binding mode of a novel series of pyrrole derivatives as lymphocyte-specific kinase (Lck) inhibitors. The most potent analogs exhibited good enzyme inhibitory activity (IC(50)s <10 nM) for Lck kinase inhibition. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.014
• 作为产物：
  描述：

  邻甲氧基-2-溴苯乙酮 、 2-(((4-methoxybenzyl)amino)(4-phenoxyphenyl)methylene)malononitrile 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 15.0h， 生成 4-amino-5-(2-methoxybenzoyl)-1-(4-methoxybenzyl)-2-(4-phenoxyphenyl)-1H-pyrrole-3-carbonitrile
  参考文献：
  名称：

  Pyrrole derivatives as potent inhibitors of lymphocyte-specific kinase: Structure, synthesis, and SAR

  摘要：

  We have described the synthesis, enzyme inhibitory activity, structure-activity relationships, and proposed binding mode of a novel series of pyrrole derivatives as lymphocyte-specific kinase (Lck) inhibitors. The most potent analogs exhibited good enzyme inhibitory activity (IC(50)s <10 nM) for Lck kinase inhibition. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.014