[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 蛤蚌毒素、膝沟藻毒素及其衍生物
• 英文名称: [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 4-(trifluoromethyl)benzoate
• 化学式: C₁₇H₁₉F₃N₆O₅
• 分子量: 444.4
• InChiKey: OGWMFSUQOMEENO-VEABSNGSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.5
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  179
• 氢给体数：
  6
• 氢受体数：
  10

文献信息

• [EN] 10',11'-MODIFIED SAXITOXINS FOR THE TREATMENT OF PAIN<br/>[FR] SAXITOXINES 10',11'-MODIFIÉES POUR LE TRAITEMENT DE LA DOULEUR
  申请人：SITEONE THERAPEUTICS INC

  公开号：WO2015157559A2

  公开（公告）日：2015-10-15

  Provided herein are compounds, pharmaceutical compositions comprising the compounds, and methods of using the compounds and compositions in treating conditions associated with voltage-gated sodium channel function, for example conditions associated with pain. The compounds are 10',11'-modified saxitoxins. The compounds are optionally additionally modified at carbon 13. In certain embodiments, the 10',11'-modified saxitoxins are of Formula I: where R1, R2 and R3 are as described herein. Also provided herein are methods of treating pain in a mammal comprising administering an effective treatment amount of a 10',11' modified saxitoxin or composition to a mammal. In an embodiment, the mammal is a human.