3-(1-Nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid

• 分子结构分类: 有机化合物 - 木脂素、新木脂素和相关化合物 - 芳基四氢萘木脂素
• 英文名称: 3-(1-Nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
• 化学式: C25H16N2O6
• 分子量: 440.4
• InChiKey: MJGGCGYBUPPFMU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  33
• 可旋转键数：
  2
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  121
• 氢给体数：
  1
• 氢受体数：
  6

文献信息

• [EN] ANTHRACENE BASED COMPOUNDS AND THEIR USES<br/>[FR] COMPOSÉS À BASE D'ANTHRACÈNE ET LEURS UTILISATIONS
  申请人：UNIV OF HERTFORDSHIRE HIGHER EDUCATION CORP

  公开号：WO2016181120A1

  公开（公告）日：2016-11-17

  The present invention relates to compounds of the general formula (A) and their applicability for use in the treatment or prophylaxis of a disease, in particular for use as in treatment of cancer, in particular for use as in treatment of pancreatic cancer, in particular as inhibitors of S100P/RAGE interaction in pancreatic cancer. In summary herein are presented a group of compounds for use as in treatment of cancer, in particular as inhibitors of S100P/RAGE interaction in pancreatic cancer. The compounds have general formula (A): (A) or may be a pharmaceutically acceptable salt, solvate, hydrate, polymorph, prodrug, codrug, cocrystal, tautomer, racemate, stereoisomer or mixture thereof. X is independently NO2 or H; and Y is independently H or a side group. The compounds all have a lower fused ring system based on nitroanthracene or anthracene. The group Y attached to the N of the succinimide group varies between the compounds. For example, Y may be substituted or non-substituted benzene ring. Alternatively, in some examples Y is a heteroaromatic system. It has been discovered from studies by the inventors that the compounds described will inhibit S100P/RAGE interaction and are therefore useful for treating pancreatic cancer.

  本发明涉及一般式（A）的化合物及其在治疗或预防疾病方面的适用性，特别是在癌症治疗中的应用，特别是在胰腺癌治疗中的应用，特别是作为胰腺癌中S100P/RAGE相互作用的抑制剂。总之，这里介绍了一组化合物，用于癌症治疗，特别是作为胰腺癌中S100P/RAGE相互作用的抑制剂。这些化合物具有一般式（A）：（A）或者可能是药用可接受的盐、溶剂化合物、水合物、多晶形、前药、共药、共晶、互变异构体、拉氏体异构体或其混合物。X独立地是NO2或H；Y独立地是H或侧基。所有这些化合物都基于硝基蒽或蒽的较低融合环系统。连接到琥酰亚胺基团的N的Y基团在这些化合物之间变化。例如，Y可能是取代或非取代的苯环。另外，在某些例子中，Y是一个杂环芳香系统。发明者的研究表明，所描述的化合物将抑制S100P/RAGE相互作用，因此对治疗胰腺癌是有用的。