2-(4-methoxyphenoxy)-N-[4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]acetamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: 2-(4-methoxyphenoxy)-N-[4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]acetamide
• 英文别名: 2-(4-methoxyphenoxy)-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide
• 化学式: C₂₃H₁₈N₂O₅
• mdl: MFCD02767170
• 分子量: 402.4
• InChiKey: NOBXVIIAYQXPCB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  86.2
• 氢给体数：
  1
• 氢受体数：
  6

文献信息

• Chemical Modulators of Pro-Apoptotic BAX and BCL-2 Polypeptides
  申请人：Dana-Farber Cancer Institute, Inc.

  公开号：US20160171150A1

  公开（公告）日：2016-06-16

  The invention provides a method for identifying a compound which modulates the activity of a BCL-2 family polypeptide, the method comprising: a) contacting said BCL-2 family polypeptide with a compound under conditions suitable for modulation of the activity of said BCL-2 filially polypeptide; and b) detecting modulation of the activity of said BCL-2 family polypeptide by the compound, wherein the compound interacts with a binding site comprising one or more of an α1 helix, α2 helix, a loop between α1-α2, α.6 helix, and select residues of α4, α.5, and α.8 helices in said BCL-2 family polypeptide; wherein the interaction of the compound with the binding site occurs at a horizontal hydrophobic groove with or without a perimeter of charged and hydrophilic residues, a superior juxta-loop, an inferior juxta-loop, or combination thereof.