4-(2,4,6-trioxo-1,3-diazinane-5-amido)benzoic acid

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-(2,4,6-trioxo-1,3-diazinane-5-amido)benzoic acid
• 英文别名: 4-[(2,4,6-Trioxo-1,3-diazinane-5-carbonyl)amino]benzoic acid；4-[(2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]benzoic acid
• 化学式: C₁₂H₉N₃O₆
• 分子量: 291.22
• InChiKey: GAGHPGKYXDVYBA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.9
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  142
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  巴比妥酸 、 4-(phenoxycarbonylamino)benzoic acid 在 N-甲基吗啉 作用下， 以 二甲基亚砜 为溶剂， 反应 5.0h， 以89%的产率得到4-(2,4,6-trioxo-1,3-diazinane-5-amido)benzoic acid
  参考文献：
  名称：

  Synthesis of N-aryl and N-arylcarbamoylamino derivatives of 1,3-diazinane-5-carboxamide and their activity against glioblastoma LN-229 cell line

  摘要：

  Six structural motifs based on the initial (lead) structure of merbarone were designed, prepared, and tested against the glioblastoma LN-229 cell line. Three different structural moieties were modified in the search for optimal glioblastoma activity: the 1,3-diazinane moiety, the aryl moiety, and the heteroatom linker. Calculated molecular descriptors such as lipophilicity (ClogP), acidic strength (calculated pK(a)), and polar surface area (PSA) were used to design a diverse structural library of these compounds. From six different structural motifs and 136 compounds, a handful of examples with moderate (100 mu g/ml), good (10 mu g/ml) and excellent (1 mu g/ml) glioblastoma activity were elucidated. (C) 2016 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmc.2016.09.074

文献信息

• [EN] BIFUNCTIONAL COMPOUNDS AND USE FOR REDUCING URIC ACID LEVELS<br/>[FR] COMPOSÉS BIFONCTIONNELS ET LEUR UTILISATION POUR RÉDUIRE LES TAUX D'ACIDE URIQUE
  申请人：WARRELL RAYMOND P

  公开号：WO2015123003A1

  公开（公告）日：2015-08-20

  Bifunctional compounds that increase uric acid excretion and reduce uric acid production. Methods of using these compounds for reducing uric acid levels in blood or serum, for treating disorders of uric acid metabolism, and for maintaining normal uric acid levels in blood or serum are provided. Pharmaceutical compositions comprising the bifunctional compounds are also provided.

  具有双重功能的化合物可以增加尿酸排泄并减少尿酸产生。提供了使用这些化合物来降低血液或血清中尿酸水平、治疗尿酸代谢紊乱疾病以及维持血液或血清中正常尿酸水平的方法。同时还提供了含有这些双功能化合物的药物组合物。
• Bifunctional compounds and use for reducing uric acid levels
  申请人：Acquist LLC

  公开号：US10093631B2

  公开（公告）日：2018-10-09

  Bifunctional compounds that increase uric acid excretion and reduce uric acid production. Methods of using these compounds for reducing uric acid levels in blood or serum, for treating disorders or uric acid metabolism, and for maintaining normal uric acid levels in blood or serum are provided. Pharmaceutical compositions comprising the bifunctional compounds are also provided.

  增加尿酸排泄和减少尿酸生成的双功能化合物。提供了使用这些化合物降低血液或血清中尿酸水平、治疗尿酸代谢紊乱以及维持血液或血清中正常尿酸水平的方法。还提供了包含双官能化合物的药物组合物。
• BIFUNCTIONAL COMPOUNDS AND USE FOR REDUCING URIC ACID LEVELS
  申请人：Warrell, Raymond P., Jr.

  公开号：EP3104861A1

  公开（公告）日：2016-12-21
• Bifunctional Compounds and Use for Reducing Uric Acid Levels
  申请人：Warrell, JR. Raymond P.

  公开号：US20170197923A1

  公开（公告）日：2017-07-13

  Bifunctional compounds that increase uric acid excretion and reduce uric acid production. Methods of using these compounds for reducing uric acid levels in blood or serum, for treating disorders or uric acid metabolism, and for maintaining normal uric acid levels in blood or serum are provided. Pharmaceutical compositions comprising the bifunctional compounds are also provided.