4-[5-(3,4-Dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-3-yl]phenol | 1234016-26-2

• 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-[5-(3,4-Dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-3-yl]phenol
• CAS: 1234016-26-2
• 化学式: C₂₆H₂₃N₃OS
• 分子量: 425.554
• InChiKey: FJWFYMMJHWZSLX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  77
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1-(3,4-Dimethylphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 4.0h， 生成 4-[5-(3,4-Dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-3-yl]phenol
  参考文献：
  名称：

  Synthesis, molecular docking and evaluation of thiazolyl-pyrazoline derivatives as EGFR TK inhibitors and potential anticancer agents

  摘要：

  Fourty-two thiazolyl-pyrazoline derivatives were synthesized to screen for their EGFR kinase inhibitory activity. Compound 4-(4-chlorophenyl)-2-(3-(3,4-dimethylphenyl)-5-p-tolyl-4,5-dihydro-1H-pyrazol-1-yl) thiazole (11) displayed the most potent EGFR TK inhibitory activity with IC(50) of 0.06 mu M, which was comparable to the positive control. Molecular docking results indicated that compound 11 was nicely bound to the EGFR kinase. Compound 11 also showed significant antiproliferative activity against MCF-7 with IC(50) of 0.07 mu M, which would be a potential anticancer agent. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.07.010