| 1427310-28-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• CAS: 1427310-28-8
• 化学式: C₂₅H₂₈N₂O₄S
• 分子量: 452.574
• InChiKey: WKBRRXHQZULAOQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.97
• 重原子数：
  32.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  67.87
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  3-甲氧基苯甲醛 在 polyphosphoric acid 作用下， 以 四氢呋喃 、 乙酸乙酯 为溶剂， 反应 0.25h， 生成
  参考文献：
  名称：

  Identification of substituted [3, 2-a] pyrimidines as selective antiviral agents: Molecular modeling study

  摘要：

  A series of novel substituted dihydropyrimidine and 5H-thiazolo [3, 2-a] pyrimidine derivatives were designed and synthesized as a potential target to discover drugs fighting against the viral diseases. The main objective of the present work is to carry out the QSAR studies for all the series of the compounds starting from 4a to 6j to find out their molecular descriptors and predict the biological properties. All of them are showing the best QSAR descriptors, hence chosen for the prediction of anti-viral activity against Newcastle disease virus (NDV). Initially their inhibitory activity was predicted by molecular docking of these compounds against haemaglutinin-neuraminidase (HN) protein using molecular operating environment (MOE) software. Based on the best affinity and highest docking scores 4b, 5b and 6b were assayed in vivo on NDV infected chicks and it was found that there is significant improvement in the survival of the chicks with the treatment (P < 0.05). 4b and 6b showed better curative effect than 5b at the dose concentration of 40 mg/kg body weight of chicks. The results from molecular docking study and biological assays can be inferred to consider these molecules as potential antiviral drugs. (c) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.antiviral.2012.05.010