4-[[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 4-[[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-propan-2-ylchromen-2-one
• 化学式: C₂₅H₂₈N₂O₄
• 分子量: 420.5
• InChiKey: PVUWCUPHZIHFTN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  51.2
• 氢给体数：
  0
• 氢受体数：
  6

文献信息

• METHODS AND COMPOSITIONS OF TARGETED DRUG DEVELOPMENT
  申请人：Errico Joseph P.

  公开号：US20140179681A1

  公开（公告）日：2014-06-26

  Provided herein are compounds having anti-proliferative effect. Also provided are compounds that can modulate the activity of multi-domain proteins comprising a dimerization arm and interdomain tether, such as EGFR, where an untethered, extended conformation is the active state and a tethered conformation is the inactive state, resulting in an autoinhibited configuration. Also provided are methods and pharmacophores for identifying such compounds. Other aspects provide methods or therapeutic treatment for proliferative diseases, disorders, or conditions, such as those associated with EGFR.