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Harnessing RIBOnucleic acid - Small molecules Structures

Compound GE6

Identifiers

  • Canonical SMILES: 
    NC(=O)C1=NC(=CN([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O)F
  • InChi: 
    InChI=1S/C10H15FN3O15P3/c11-4-1-14(9(18)5(13-4)8(12)17)10-7(16)6(15)3(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,3,6-7,10,15-16H,2H2,(H2,12,17)(H,22,23)(H,24,25)(H2,19,20,21)/t3-,6-,7-,10-/m1/s1
  • InChiKey: 
    UUKPXXBDUCDZDA-KAFVXXCXSA-N
  • SMARTS: 
    [#7]-[#6](=[#8])-[#6]1:[#7]:[#6](:[#6]:[#7](-[#6@@H]2-[#8]-[#6@H](-[#6]-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(-[#8])=[#8])-[#6@@H](-[#8])-[#6@H]-2-[#8]):[#6]:1=[#8])-[#9]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 5271809 ChEMBL Logo CHEMBL3818050 PDB Logo GE6

RNA-SM complexes

PDB code Deposition date Reference publication
7aap Sept. 4, 2020 Naydenova Katerina, Muir Kyle W., Wu Long-Fei, Zhang Ziguo, Coscia Francesca, Peet Mathew J., Castro-Hartmann Pablo, Qian Pu, Sader Kasim, Dent Kyle, Kimanius Dari, Sutherland John D., Löwe Jan, Barford David, Russo Christopher J.. 2021. Structure of the SARS-CoV-2 RNA-dependent RNA polymerase in the presence of favipiravir-RTP Proceedings of the National Academy of Sciences
7ctt Aug. 20, 2020 Peng Qi, Peng Ruchao, Yuan Bin, Wang Min, Zhao Jingru, Fu Lifeng, Qi Jianxun, Shi Yi. 2021. Structural Basis of SARS-CoV-2 Polymerase Inhibition by Favipiravir The Innovation

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 528.97 g/mol
HBA 12
HBD 7
HBA + HBD
AlogP -2.56
TPSA 287.49
RB 9

Radar chart