3-(4-(furan-2-ylmethylene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid

• 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: 3-(4-(furan-2-ylmethylene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid
• 英文别名: 3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
• 化学式: C₁₆H₁₂N₂O₄
• 分子量: 296.282
• InChiKey: AJVPWHWNMOSOJG-ZROIWOOFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3-肼基苯甲酸 在 sodium acetate 作用下， 以 溶剂黄146 为溶剂， 反应 3.0h， 生成 3-[(4E)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid 、 3-(4-(furan-2-ylmethylene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid
  参考文献：
  名称：

  Identification, Synthesis, and Evaluation of New Neuraminidase Inhibitors

  摘要：

  High-throughput screening was performed on similar to 6800 compounds to identify KR-72039 as an inhibitor of H1N1 and H5N1 neuraminidases (NAs). Structureactivity relationship studies led to 3e, which inhibited H5N1 NA with an IC50 of 2.8 mu M and blocked viral replication. Docking analysis shows that compounds bind to loop-430 around the NA active site. Compound 3l additionally inhibited H7N9 NA, making it a dual inhibitor of N1- and N2-type NAs.

  DOI：

  10.1021/ol502410x

文献信息

• Identification, Synthesis, and Evaluation of New Neuraminidase Inhibitors
  作者：Vathan Kumar、Chih-Kang Chang、Kian-Pin Tan、Young-Sik Jung、Shih-Hsun Chen、Yih-Shyun E. Cheng、Po-Huang Liang

  DOI：10.1021/ol502410x

  日期：2014.10.3

  High-throughput screening was performed on similar to 6800 compounds to identify KR-72039 as an inhibitor of H1N1 and H5N1 neuraminidases (NAs). Structureactivity relationship studies led to 3e, which inhibited H5N1 NA with an IC50 of 2.8 mu M and blocked viral replication. Docking analysis shows that compounds bind to loop-430 around the NA active site. Compound 3l additionally inhibited H7N9 NA, making it a dual inhibitor of N1- and N2-type NAs.