4-[1,2]dithiolan-3-yl-butyric acid | 5616-63-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 4-[1,2]dithiolan-3-yl-butyric acid
• 英文别名: 4-[1,2]Dithiolan-3-yl-buttersaeure；4-(1,2-Dithiolan-3-yl)butanoic acid；4-(dithiolan-3-yl)butanoic acid
• CAS: 5616-63-7
• 化学式: C₇H₁₂O₂S₂
• 分子量: 192.303
• InChiKey: BZRQFBXKSVNNDE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  11
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  87.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-[1,2]dithiolan-3-yl-butyric acid 、 1-(2-Methoxy-4-prop-2-enylphenoxy)-3-morpholin-4-ylpropan-2-ol 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  通过基于结构的虚拟筛选深入了解一类天然丁子香酚及其优化衍生物作为潜在的烟草花叶病毒解旋酶抑制剂

  摘要：

  由恶性和难治性植物病原病毒引起的植物病害极大地限制了作物的产量和质量。迄今为止，针对病毒功能蛋白或酶的药物设计是指导新农药开发的有效且可行的策略。在此，利用基于结构的虚拟筛选（SBVS）设计了一系列针对烟草花叶病毒（TMV）解旋酶的新型丁香酚衍生物。结构-活性关系表明，2t 显示出最强大的键合能力 (Kd = 0.2 μM)、出色的 TMV 解旋酶 ATP 酶抑制能力 (IC50 = 141.9 μM) 和令人赞叹的抗 TMV 能力 (EC50 = 315.7 μg/mL)，表现明显优于商业阿昔洛韦（Kd = 23.0 μM，IC50 = 183.7 μM）和利巴韦林（EC50 = 624.3 μg/mL）的结果。分子动力学模拟和对接表明配体 2t 是稳定的，并通过多重相互作用结合在 TMV 解旋酶的活性口袋中。鉴于这些优异的特性，基于丁子香酚的衍生物可以被认为是新型潜在的植物病毒解旋酶抑

  DOI：

  10.1016/j.ijbiomac.2023.125892
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 氨 、 sodium 、 甲苯 作用下， 生成 4-[1,2]dithiolan-3-yl-butyric acid
  参考文献：
  名称：

  Synthesis of DL-1,2-Dithiolane-3-caproic Acid and DL-1,2-Dithiolane-3-butyric Acid, Homologs of α-Lipoic Acid

  摘要：

  DOI：

  10.1021/ja01604a055

文献信息

• Thiazole-based nitric oxide donors having aryl substituent(s) and uses thereof
  申请人：Assaf Peter

  公开号：US20060183718A1

  公开（公告）日：2006-08-17

  Disclosed are novel NO-donating compounds, designed such that when NO is released from the compound a residue which is a naturally occurring metabolite is formed, and thus a development of tolerance to the compounds upon repetitive administration is prevented or decreased. Also disclosed are methods of preparing such NO-donating compounds, pharmaceutical compositions and medical devices containing such compounds and methods utilizing such compounds in the treatment of various medical conditions.

  本发明涉及一种新型的NO供体化合物，其设计使得当NO从该化合物中释放时，会形成一种天然代谢产物的残留物，从而防止或减少反复使用该化合物时产生耐药性。同时还揭示了制备这种NO供体化合物的方法，包括含有该化合物的制药组合物和医疗器械，以及利用这种化合物治疗各种医疗状况的方法。
• Thiazole-based nitric oxide donors having acyl substuent(s) and uses thereof
  申请人：Assaf Peter

  公开号：US20060183913A1

  公开（公告）日：2006-08-17

  Disclosed are novel NO-donating compounds, designed such that when NO is released from the compound a residue which is a naturally occurring metabolite is formed, and thus a development of tolerance to the compounds upon repetitive administration is prevented or decreased. Also disclosed are methods of preparing such NO-donating compounds, pharmaceutical compositions and medical devices containing such compounds and methods utilizing such compounds in the treatment of various medical conditions.

  本发明涉及新型NO供体化合物，其设计是当NO从化合物释放时，形成一种天然代谢产物的残留物，从而防止或减少反复给药时对化合物的耐受性发展。本发明还涉及制备这种NO供体化合物的方法，含有这种化合物的药物组合物和医疗器械，以及利用这种化合物治疗各种医疗状况的方法。
• Thiazole-based nitric oxide donors having at least two thiazole moieties and uses thereof
  申请人：Assaf Peter

  公开号：US20060183912A1

  公开（公告）日：2006-08-17

  Disclosed are novel NO-donating compounds, designed such that when NO is released from the compound a residue which is a naturally occurring metabolite is formed, and thus a development of tolerance to the compounds upon repetitive administration is prevented or decreased. Also disclosed are methods of preparing such NO-donating compounds, pharmaceutical compositions and medical devices containing such compounds and methods utilizing such compounds in the treatment of various medical conditions.

  本发明涉及一种新型的NO供体化合物，其设计使得当NO从化合物中释放出来时，形成一个天然代谢物残留物，从而预防或减少反复使用这些化合物时的耐受性发展。同时还揭示了制备这种NO供体化合物的方法，包括含有这种化合物的药物组合物和医疗器械以及利用这种化合物治疗各种医疗状况的方法。
• Thiazole-based nitric oxide donors capable of releasing two or more nitric oxide molecules and uses thereof
  申请人：Assaf Peter

  公开号：US20060069139A1

  公开（公告）日：2006-03-30

  Disclosed are novel NO-donating compounds, designed such that when NO is released from the compound a residue which is a naturally occurring metabolite is formed, and thus a development of tolerance to the compounds upon repetitive administration is prevented or decreased. Also disclosed are methods of preparing such NO-donating compounds, pharmaceutical compositions and medical devices containing such compounds and methods utilizing such compounds in the treatment of various medical conditions.

  本发明涉及新型NO供体化合物，其设计是当NO从化合物释放时，形成一种天然代谢产物残留物，从而防止或减少重复给药时对化合物的耐受性的发展。本发明还涉及制备这种NO供体化合物的方法、包含这种化合物的药物组合物和医疗器械，以及利用这种化合物治疗各种医疗状况的方法。
• Thiazole-based nitric oxide donors having alkyl substuent(s) and uses thereof
  申请人：Assaf Peter

  公开号：US20060069138A1

  公开（公告）日：2006-03-30

  Disclosed are novel NO-donating compounds, designed such that when NO is released from the compound a residue which is a naturally occurring metabolite is formed, and thus a development of tolerance to the compounds upon repetitive administration is prevented or decreased. Also disclosed are methods of preparing such NO-donating compounds, pharmaceutical compositions and medical devices containing such compounds and methods utilizing such compounds in the treatment of various medical conditions.

  本发明涉及新型NO供体化合物，其设计是当NO从化合物释放时，形成一个天然存在的代谢产物残留物，从而防止或减少在重复给药时对化合物的耐受性的发展。同时还揭示了制备这种NO供体化合物的方法，含有这种化合物的制药组合物和医疗器械以及利用这种化合物治疗各种医疗状况的方法。