5-(5-硝基-2-噻唑硫基)-1,3,4-噻二唑-2-胺

5-(5-硝基-2-噻唑硫基)-1,3,4-噻二唑-2-胺Halicin)是一种有机化合物,化学式为C5H3N5O2S3,是首个由人工智能发现的抗生素[1]

5-(5-硝基-2-噻唑硫基)-1,3,4-噻二唑-2-胺
临床资料
商品名英语Drug nomenclatureHalicin
法律规范状态
法律规范
  • Investigational New Drug
识别信息
  • 5-[(5-Nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CAS号40045-50-9  checkY
PubChem CID
ChemSpider
UNII
ChEBI
ChEMBL
CompTox Dashboard英语CompTox Chemicals Dashboard (EPA)
化学信息
化学式C5H3N5O2S3
摩尔质量261.29 g·mol−1
3D模型(JSmol英语JSmol
  • C1=C(SC(=N1)SC2=NN=C(S2)N)[N+](=O)[O-]
  • InChI=1S/C5H3N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8)
  • Key:NQQBNZBOOHHVQP-UHFFFAOYSA-N

合成

该化合物可由5-氨基-1,3,4-噻二唑-2(3H)-硫酮2-溴-5-硝基噻唑为原料反应得到。[2]

参考文献

  1. ^ 慧眼识珠!AI独立发现超强抗生素. 国家自然科学基金委员会. 2020-02-27 [2023-02-26]. (原始内容存档于2023-02-26). 
  2. ^ Surya K. De, John L. Stebbins, Li-Hsing Chen, Megan Riel-Mehan, Thomas Machleidt, Russell Dahl, Hongbin Yuan, Aras Emdadi, Elisa Barile, Vida Chen, Ria Murphy, Maurizio Pellecchia. Design, Synthesis, and Structure−Activity Relationship of Substrate Competitive, Selective, and in Vivo Active Triazole and Thiadiazole Inhibitors of the c-Jun N-Terminal Kinase. Journal of Medicinal Chemistry. 2009-04-09, 52 (7): 1943–1952 [2023-02-27]. ISSN 0022-2623. PMC 2667321 . PMID 19271755. doi:10.1021/jm801503n. (原始内容存档于2023-05-11) (英语).