8-(3-二乙基氨基丙氧基)补骨脂素 | 85079-39-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 中文名称: 8-(3-二乙基氨基丙氧基)补骨脂素
• 英文名称: 9-[3-(Diethylamino)propoxy]furo[3,2-g]chromen-7-one
• CAS: 85079-39-6
• 化学式: C₁₈H₂₁NO₄
• 分子量: 315.369
• InChiKey: DCSPVYIRRHOYEH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  23
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  51.9
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2932999099

反应信息

• 作为产物：
  描述：

  花椒毒醇 在 potassium carbonate 、 potassium phtalimide 作用下， 以 乙醇 、 N,N-二甲基乙酰胺 、 丙酮 为溶剂， 生成 8-(3-二乙基氨基丙氧基)补骨脂素
  参考文献：
  名称：

  A QSAR Model for in Silico Screening of MAO-A Inhibitors. Prediction, Synthesis, and Biological Assay of Novel Coumarins

  摘要：

  This work explores the potential of the MARCH-INSIDE methodology to seek a QSAR for MAO-A inhibitors from a heterogeneous series of compounds. A Markov model was used to quickly calculate the molecular electron delocalization, polarizability, refractivity, and n-octanol/water partition coefficients for a series of 1406 active/nonactive compounds. LDA was subsequently used to fit a classification function. The model showed 92.8% and 91.8% global accuracy and predictability in training and validation studies. This QSAR model was validated through a virtual screening of a series of cournarin derivatives. The 15 selected compounds were prepared and evaluated as in vitro MAO-A inhibitors. The theoretical prediction was' compared with the experimental results and the model correctly predicted 13 compounds with only two mistakes on compounds with activities very close to the cutoff point established for the model. Consequently, this method represents a useful tool for the "in silico" screening of MAO-A inhibitors.

  DOI：

  10.1021/jm0509849