BI-11C11

• 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-11C11
• 英文别名: [5-[[5-(4-Chlorophenyl)furan-2-yl]methylidene]-1-methyl-4-oxoimidazolidin-2-ylidene]carbamic acid；[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-methyl-4-oxoimidazolidin-2-ylidene]carbamic acid
• 化学式: C₁₆H₁₂ClN₃O₄
• 分子量: 345.742
• InChiKey: RBHSJIVAOFHAHJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  95.1
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  肌酸酐 、 5-(4-氯苯基)-2-呋喃甲醛 、 氯甲酸乙酯 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.02h， 生成 BI-11C11
  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

• 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.