5-Hydroxy-9,9-dimethyl-15-phenyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5-triene-14,16-dione | 1258975-48-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-Hydroxy-9,9-dimethyl-15-phenyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5-triene-14,16-dione
• CAS: 1258975-48-2
• 化学式: C₂₁H₂₁N₃O₄
• 分子量: 379.415
• InChiKey: TZFMTPABAWISGW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  28
• 可旋转键数：
  1
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  73.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  inflachromene 在 palladium on carbon 、 氢气 作用下， 以100%的产率得到5-Hydroxy-9,9-dimethyl-15-phenyl-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5-triene-14,16-dione
  参考文献：
  名称：

  Discovery of Novel Benzopyranyl Tetracycles that Act as Inhibitors of Osteoclastogenesis Induced by Receptor Activator of NF-κB Ligand

  摘要：

  A novel benzopyran-fused molecular framework 7ai was discovered as a specific inhibitor of RANKL-induced osteoclastogenesis using a cell-based TRAP activity assay from drug-like small-molecule libraries constructed by diversity-oriented synthesis. Its inhibitory activity was confirmed by in vitro evaluations including specific inhibition of RANKL-induced ERK phosphorylation and NF-kappa B transcriptional activation. 7ai can serve as a specific small-molecule modulator for mechanistic studies of RANKL-induced osteoclast differentiation as well as a potential lead for the development of antiresorptive drugs.

  DOI：

  10.1021/jm1011269

文献信息

• ANTI-INFLAMMATORY PHARMACEUTICAL COMPOSITION COMPRISING BENZOPYRANYL TETRACYCLES
  申请人：SEOUL NATIONAL UNIVERSITY R&DB FOUNDATION

  公开号：US20160038489A1

  公开（公告）日：2016-02-11

  Disclosed herein is an anti-inflammatory pharmaceutical composition comprising a benzopyranyl tetracycle compound represented by Chemical Formula 1 as an active ingredient. The compound exhibits excellent anti-inflammatory activity by perturbing the post-translational modification of the inflammation mediator HMGB, and thus finds applications in pharmaceutical compositions superior in the treatment or prevention of inflammation-related diseases.
• US9468641B2
  申请人：——

  公开号：US9468641B2

  公开（公告）日：2016-10-18