BI-11E3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: BI-11E3
• 英文别名: 2-[(5Z)-5-{[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid；2-[(5Z)-5-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• 化学式: C₁₅H₉FN₂O₃S₃
• 分子量: 380.444
• InChiKey: XTQVCYLEIWYCNF-YHYXMXQVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  156
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  对氟碘苯 在 四(三苯基膦)钯 、 sodium carbonate 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 0.02h， 生成 BI-11E3
  参考文献：
  名称：

  Anthrax Lethal Factor Protease Inhibitors:  Synthesis, SAR, and Structure-Based 3D QSAR Studies

  摘要：

  We have recently identified a series of compounds that efficiently inhibit anthrax lethal factor (LF) metallo-protease. Here we present further structure-activity relationship and CoMFA (comparative molecular field analysis) studies on newly derived inhibitors. The obtained 3D QSAR model was subsequently compared with the X-ray structure of the complex between LF and a representative compound. Our studies form the basis for the rational design of additional compounds with improved activity and selectivity.

  DOI：

  10.1021/jm050892j

文献信息

• Inhibition of lethal factor protease activity from anthrax toxin
  申请人：Pellecchia Maurizio

  公开号：US20080033025A1

  公开（公告）日：2008-02-07

  The present invention provides compounds that efficiently and specifically inhibit lethal factor (LF) protease activity of anthrax toxin.
• INHIBITION OF LETHAL FACTOR PROTEASE ACTIVITY FROM ANTHRAX TOXIN
  申请人：Pellecchia Maurizio

  公开号：US20100298390A1

  公开（公告）日：2010-11-25

  The present invention provides compounds that efficiently and specifically inhibit lethal factor (LF) protease activity of anthrax toxin.
• US7718680B2
  申请人：——

  公开号：US7718680B2

  公开（公告）日：2010-05-18
• Anthrax Lethal Factor Protease Inhibitors:  Synthesis, SAR, and Structure-Based 3D QSAR Studies
  作者：Sherida L. Johnson、Dawoon Jung、Martino Forino、Ya Chen、Arnold Satterthwait、Dmitry V. Rozanov、Alex Y. Strongin、Maurizio Pellecchia

  DOI：10.1021/jm050892j

  日期：2006.1.1

  We have recently identified a series of compounds that efficiently inhibit anthrax lethal factor (LF) metallo-protease. Here we present further structure-activity relationship and CoMFA (comparative molecular field analysis) studies on newly derived inhibitors. The obtained 3D QSAR model was subsequently compared with the X-ray structure of the complex between LF and a representative compound. Our studies form the basis for the rational design of additional compounds with improved activity and selectivity.