3-(3,4-dimethoxyphenyl)-11-[4-(methylsulfanyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 3-(3,4-dimethoxyphenyl)-11-[4-(methylsulfanyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
• 英文别名: 9-(3,4-dimethoxyphenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• 化学式: C₂₈H₂₈N₂O₃S
• mdl: MFCD01874813
• 分子量: 472.6
• InChiKey: YTUDGGDPIZUYGU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  34
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  84.9
• 氢给体数：
  2
• 氢受体数：
  6

文献信息

• INHIBITORS OF THAPSIGARGIN-INDUCED CELL DEATH
  申请人：REED John C.

  公开号：US20120245147A1

  公开（公告）日：2012-09-27

  Methods for screening for inhibitors of endoplasmic reticulum (ER) stress are provided. These methods involve the addition of thapsigargin, which induces ER stress, and a test agent to mammalian cells in multi-well plates. Cell survival can be readily monitored by measuring intracellular ATP content using a bioluminescent reagent. Screening a commercially available library of 50,000 compounds led to the identification of 93 hit compounds that were subjected to secondary assays to confirm their ability to rescue cells from thapsigargin-induced cell death.