2,2-dimethylpropionic acid 6-amino-3-[1-(2,2-dimethylpropionyloxy)ethylidene]-2-oxo-2,3-dihydroindol-1-yl ester

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 2,2-dimethylpropionic acid 6-amino-3-[1-(2,2-dimethylpropionyloxy)ethylidene]-2-oxo-2,3-dihydroindol-1-yl ester
• 英文别名: [(1Z)-1-[6-amino-1-(2,2-dimethylpropanoyloxy)-2-oxoindol-3-ylidene]propyl] 2,2-dimethylpropanoate
• 化学式: C₂₁H₂₈N₂O₅
• 分子量: 388.464
• InChiKey: XLEFIKLGZGUDSX-NXVVXOECSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  28
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  98.9
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2,2-dimethylpropionic acid 6-amino-3-[1-(2,2-dimethylpropionyloxy)ethylidene]-2-oxo-2,3-dihydroindol-1-yl ester 在 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 氯仿 为溶剂， 反应 50.5h， 生成 1-{1-Hydroxy-3-[1-hydroxy-prop-(Z)-ylidene]-2-oxo-2,3-dihydro-1H-indol-6-yl}-3-phenyl-urea
  参考文献：
  名称：

  Use of a Pharmacophore Model To Discover a New Class of Influenza Endonuclease Inhibitors

  摘要：

  Data from both our own and literature studies of the biochemistry and inhibition of influenza virus endonuclease was combined with data on the mechanism of action and the likely active site mechanism to propose a pharmacophore. The pharmacophore was used to design a novel structural class of inhibitors, some of which were found to have activities similar to that of known influenza endonuclease inhibitors and were also antiviral in cell culture.

  DOI：

  10.1021/jm020334u

文献信息

• Use of a Pharmacophore Model To Discover a New Class of Influenza Endonuclease Inhibitors
  作者：Kevin E. B. Parkes、Philipp Ermert、Jürg Fässler、Jane Ives、Joseph A. Martin、John H. Merrett、Daniel Obrecht、Glyn Williams、Klaus Klumpp

  DOI：10.1021/jm020334u

  日期：2003.3.1

  Data from both our own and literature studies of the biochemistry and inhibition of influenza virus endonuclease was combined with data on the mechanism of action and the likely active site mechanism to propose a pharmacophore. The pharmacophore was used to design a novel structural class of inhibitors, some of which were found to have activities similar to that of known influenza endonuclease inhibitors and were also antiviral in cell culture.