2-(4-((2,6-dichlorobenzyl)amino)phenyl)-7-hydroxy-9,10-dihydro-4H-benzo[d]pyrazolo[1,5-a][1,3]diazepine-3-carboxamide | 928309-60-8

• 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: 2-(4-((2,6-dichlorobenzyl)amino)phenyl)-7-hydroxy-9,10-dihydro-4H-benzo[d]pyrazolo[1,5-a][1,3]diazepine-3-carboxamide
• CAS: 928309-60-8
• 化学式: C₂₅H₂₁Cl₂N₅O₂
• 分子量: 494.38
• InChiKey: PDHWBBJXNAKJFO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.57
• 重原子数：
  34.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  105.2
• 氢给体数：
  4.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  2-(4-((2,6-dichlorobenzyl)amino)phenyl)-7-hydroxy-9,10-dihydro-4H-benzo[d]pyrazolo[1,5-a][1,3]diazepine-3-carboxamide 、 2-氯-N,N-二甲基乙胺 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
  参考文献：
  名称：

  Ring-fused pyrazole derivatives as potent inhibitors of lymphocyte-specific kinase (Lck): Structure, synthesis, and SAR

  摘要：

  We have identified a novel series of ring-fused pyrazole derivatives as lymphocyte-specific kinase (Lck) inhibitors. The most potent analogs exhibited good enzyme inhibitory activity (IC(50)s <1 nM) as well as excellent cellular activity against mixed lymphocyte reaction (MLR) (IC(50)s <1 nM). (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.013
• 作为产物：
  描述：

  2-(4-((2,6-dichlorobenzyl)amino)phenyl)-7-methoxy-9,10-dihydro-4H-benzo[d]pyrazolo[1,5-a][1,3]diazepine-3-carboxamide 在 三溴化硼 作用下， 以 氯仿 为溶剂， 生成 2-(4-((2,6-dichlorobenzyl)amino)phenyl)-7-hydroxy-9,10-dihydro-4H-benzo[d]pyrazolo[1,5-a][1,3]diazepine-3-carboxamide
  参考文献：
  名称：

  Ring-fused pyrazole derivatives as potent inhibitors of lymphocyte-specific kinase (Lck): Structure, synthesis, and SAR

  摘要：

  We have identified a novel series of ring-fused pyrazole derivatives as lymphocyte-specific kinase (Lck) inhibitors. The most potent analogs exhibited good enzyme inhibitory activity (IC(50)s <1 nM) as well as excellent cellular activity against mixed lymphocyte reaction (MLR) (IC(50)s <1 nM). (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.013