3-[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]ethylsulfanyl]-N'-sulfamoylpropanimidamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]ethylsulfanyl]-N'-sulfamoylpropanimidamide
• 化学式: C₉H₁₇N₇O₂S₃
• 分子量: 351.5
• InChiKey: DAUGSWFLSOCFEX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  21
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  238
• 氢给体数：
  4
• 氢受体数：
  8

文献信息

• [EN] FAMOTIDINE AND FAMOTIDINE ANALOGS FOR CORONA VIRUS TREATMENT<br/>[FR] FAMOTIDINE ET ANALOGUES DE LA FAMOTIDINE POUR LE TRAITEMENT DU CORONAVIRUS
  申请人：NANOPHARMACEUTICS INC

  公开号：WO2021183259A1

  公开（公告）日：2021-09-16

  In silico screening of currently approved drugs against coronavirus SARS-CoV-2, PLpro (papain-like protease) resulted in the identification of famotidine and related analogs as potential antiviral candidates. PLpro (papain-like protease), a coronaviral protease, is essential for coronaviral replication. Famotidine, a histamine H2 antagonist, and a series of analogs repeatedly docked in the Cysl 12/His273/Asp287 catalytic triad pocket scored among the highest of the FDA-approved and over-the-counter compounds tested. Currently available as oral and IV products, famotidine appears in preliminary in silico screens to be useful to block PLpro activity and may be a potential treatment in patients who have contracted COVID-19 disease (caused by 2019-nCoV / SARS-CoV-2 infection). Famotidine has a very attractive profile with proven safety, drug interaction, and therapeutic window profiles.