1-(4-Methylphenyl)-1-oxopropan-2-yl 1,2,3,4-tetrahydroacridine-9-carboxylate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 1-(4-Methylphenyl)-1-oxopropan-2-yl 1,2,3,4-tetrahydroacridine-9-carboxylate
• 英文别名: [1-(4-methylphenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
• 化学式: C₂₄H₂₃NO₃
• 分子量: 373.4
• InChiKey: VRYBCCKPCJDQRJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  28
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  56.3
• 氢给体数：
  0
• 氢受体数：
  4

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.