2-(3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol | 1290176-42-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: 2-(3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol
• CAS: 1290176-42-9
• 化学式: C₂₃H₁₈N₂O
• 分子量: 338.409
• InChiKey: JXDBUOPWCXRJKN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  26
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  44.6
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-<2-Hydroxy-phenyl>-3--propen-(2)-on-(1) 在 一水合肼 作用下， 以 乙醇 为溶剂， 以81%的产率得到2-(3-anthracen-9-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol
  参考文献：
  名称：

  Development of selective and reversible pyrazoline based MAO-B inhibitors: Virtual screening, synthesis and biological evaluation

  摘要：

  In an effort to develop selective MAO (monoamine oxidase) B inhibitors, structure based virtual screening was initiated on an in-house library. Top 10 HITS were synthesized and evaluated for MAO (A and B) inhibitory activity, both against human and rat enzymes. All the compounds were found selective, reversible and active in nM range (100 times more potent than selegeline) towards MAO-B. Outstanding co-relation between predicted and experimental K(i) values were observed. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.02.030

文献信息

• Development of selective and reversible pyrazoline based MAO-B inhibitors: Virtual screening, synthesis and biological evaluation
  作者：Nibha Mishra、D. Sasmal

  DOI：10.1016/j.bmcl.2011.02.030

  日期：2011.4

  In an effort to develop selective MAO (monoamine oxidase) B inhibitors, structure based virtual screening was initiated on an in-house library. Top 10 HITS were synthesized and evaluated for MAO (A and B) inhibitory activity, both against human and rat enzymes. All the compounds were found selective, reversible and active in nM range (100 times more potent than selegeline) towards MAO-B. Outstanding co-relation between predicted and experimental K(i) values were observed. (C) 2011 Elsevier Ltd. All rights reserved.