4-[4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzonitrile | 1158813-50-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 4-[4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzonitrile
• CAS: 1158813-50-3
• 化学式: C₁₈H₁₃N₃O₄
• 分子量: 335.319
• InChiKey: RNIKCEGIODQELD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.73
• 重原子数：
  25.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  102.66
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  4-(3,5-dioxo-pyrazolidin-1-yl)-benzonitrile 、 香草醛 在 吡啶 作用下， 以 乙醇 为溶剂， 反应 10.0h， 生成 4-[4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzonitrile
  参考文献：
  名称：

  QSAR analysis of pyrazolidine-3,5-diones derivatives as Dyrk1A inhibitors

  摘要：

  Individuals with Down syndrome (DS) suffer from mental retardation. Overexpression and the resulting increased specific activity of Dyrk1A kinase located on chromosome 21 cause a learning and memory deficit in Dyrk1A transgenic mice. To search for therapeutic agents with Dyrk1A inhibition activity, previously we obtained HCD160 as a new hit compound for Dyrk1A inhibition. In the present study, we synthesized 34 HCD160 derivatives to investigate the quantitative structure-activity relationship (QSAR). This analysis could provide important information for novel drug discovery for treatment of DS related learning and memory deficits. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.062

文献信息

• QSAR analysis of pyrazolidine-3,5-diones derivatives as Dyrk1A inhibitors
  作者：Kyung Ah Koo、Nam Doo Kim、Yong Sog Chon、Min-Su Jung、Burm-Jong Lee、Jung Ho Kim、Woo-Joo Song

  DOI：10.1016/j.bmcl.2009.02.062

  日期：2009.4

  Individuals with Down syndrome (DS) suffer from mental retardation. Overexpression and the resulting increased specific activity of Dyrk1A kinase located on chromosome 21 cause a learning and memory deficit in Dyrk1A transgenic mice. To search for therapeutic agents with Dyrk1A inhibition activity, previously we obtained HCD160 as a new hit compound for Dyrk1A inhibition. In the present study, we synthesized 34 HCD160 derivatives to investigate the quantitative structure-activity relationship (QSAR). This analysis could provide important information for novel drug discovery for treatment of DS related learning and memory deficits. (C) 2009 Elsevier Ltd. All rights reserved.