7-[[4-[[2,5-Dichloro-4-[4-[(6,8-disulfonaphthalen-2-yl)carbamoyl]anilino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 7-[[4-[[2,5-Dichloro-4-[4-[(6,8-disulfonaphthalen-2-yl)carbamoyl]anilino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid
• 化学式: C₄₀H₂₆Cl₂N₄O₁₆S₄
• 分子量: 1017.8
• InChiKey: BINPGMZLFBRKNU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  66
• 可旋转键数：
  12
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  367
• 氢给体数：
  8
• 氢受体数：
  18

文献信息

• Novel Diverse Lead Compound Autotaxin Inhibitors
  申请人：Parrill-Baker Abby Louise

  公开号：US20110160148A1

  公开（公告）日：2011-06-30

  Classes of compounds that exhibit effective inhibition of autotaxin enzymes are provided. Such classes include naphthalenesulfones, phenylsulfones, and certain peptides with unnatural amino acids and exhibit reactivity with autotaxin to ultimately reduce the size of the reactive sites thereon to prevent conversion of lysophosphatidyl choline to lysophophatidic acid. Furthermore, such compounds can be incorporated within delivery forms for human ingestion. As such, these compounds accord an excellent manner of potentially reducing generation of certain cancers attributable to the presence of naturally occurring autotaxin within the human body. Methods of inactivating autotaxin to certain degrees therewith such compounds are encompassed within invention as well.
• US8343934B2
  申请人：——

  公开号：US8343934B2

  公开（公告）日：2013-01-01