(4E)-4-[(4-ethoxyphenyl)hydrazinylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (4E)-4-[(4-ethoxyphenyl)hydrazinylidene]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-one
• 化学式: C₂₁H₁₉N₅O₂S
• 分子量: 405.5
• InChiKey: WALDGNUIZRWTJV-LYBHJNIJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  107
• 氢给体数：
  1
• 氢受体数：
  7

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：EP3401684A2

  公开（公告）日：2018-11-14

  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 family 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, α6 helix, and select residues of α4, α5, and α8 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.

  本发明提供了一种鉴定可调节 BCL-2 家族多肽活性的化合物的方法，该方法包括a) 在适合调节所述 BCL-2 家族多肽活性的条件下，使所述 BCL-2 家族多肽与一种化合物接触；其中化合物与结合位点相互作用，该结合位点包括所述 BCL-2 家族多肽中的α1 螺旋、α2 螺旋、α1-α2 之间的环路、α6 螺旋和α4、α5 和α8 螺旋的选择残基中的一个或多个；其中，化合物与结合位点的相互作用发生在水平疏水沟、带或不带电荷和亲水残基的周边、上部菊环、下部菊环或其组合处。
• Pyrazol-3-ones That Activate Pro-apoptotic BAX
  申请人：Dana-Farber Cancer Institute, Inc.

  公开号：US20160264564A1

  公开（公告）日：2016-09-15

  This application features pyrazol-3-one compounds that activate pro-apoptotic BAX. Also featured are methods of using such compounds, e.g., for the treatment or prevention of diseases, disorders, and conditions associated with deregulated apoptosis of cells (e.g., insufficient apoptosis of diseased or damaged cells or essentially the absence of apoptosis of diseased or damaged cells).