5-(naphthalen-1-yl)-3-stearoylpyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione | 1229020-93-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 5-(naphthalen-1-yl)-3-stearoylpyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione
• 英文别名: 5-naphthalen-1-yl-3-octadecanoyl-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
• CAS: 1229020-93-2
• 化学式: C₃₃H₄₃N₃O₃
• 分子量: 529.723
• InChiKey: CUXFSZAQUDTRFE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.8
• 重原子数：
  39
• 可旋转键数：
  18
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  5-(naphthalen-1-yl)-3-stearoyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione 在 manganese(IV) oxide 作用下， 以 丙酮 为溶剂， 生成 5-(naphthalen-1-yl)-3-stearoylpyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione
  参考文献：
  名称：

  Discovery and structural optimization of pyrazole derivatives as novel inhibitors of Cdc25B

  摘要：

  Structural optimization and preliminary structure-activity relationship studies of a series of N-substituted maleimide fused-pyrazole analogues with Cdc25B inhibitory activity, starting from a high-throughput screening hit, are illustrated. A simplified 3,5-diacyl pyrazole analogue was obtained as the most potent compound (118, IC50 = 0.12 mu M) with a 270-fold increase in potency. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.040

文献信息

• Discovery and structural optimization of pyrazole derivatives as novel inhibitors of Cdc25B
  作者：Hai-Jun Chen、Yong Liu、Li-Na Wang、Qiang Shen、Jia Li、Fa-Jun Nan

  DOI：10.1016/j.bmcl.2010.03.040

  日期：2010.5

  Structural optimization and preliminary structure-activity relationship studies of a series of N-substituted maleimide fused-pyrazole analogues with Cdc25B inhibitory activity, starting from a high-throughput screening hit, are illustrated. A simplified 3,5-diacyl pyrazole analogue was obtained as the most potent compound (118, IC50 = 0.12 mu M) with a 270-fold increase in potency. (C) 2010 Elsevier Ltd. All rights reserved.