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Harnessing RIBOnucleic acid - Small molecules Structures

Compound AT9

Identifiers

  • Canonical SMILES: 
    C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N
  • InChi: 
    InChI=1S/C11H17FN5O13P3/c1-11(12)6(18)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9-,11-/m1/s1
  • InChiKey: 
    GFEXCNGIPRYQFE-GITKWUPZSA-N
  • SMARTS: 
    [#6]-[#6@@]1(-[#9])-[#6@H](-[#8])-[#6@@H](-[#6]-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(-[#8])=[#8])-[#8]-[#6@H]-1-[#7]1:[#6]:[#7]:[#6]2:[#6](=[#8]):[#7]:[#6](:[#7]:[#6]:1:2)-[#7]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 136141536 ChEMBL Logo CHEMBL1630001 PDB Logo AT9

RNA-SM complexes

PDB code Deposition date Reference publication
7ed5 March 15, 2021 Shannon Ashleigh, Fattorini Véronique, Sama Bhawna, Selisko Barbara, Feracci Mikael, Falcou Camille, Gauffre Pierre, El Kazzi Priscila, Delpal Adrien, Decroly Etienne, Alvarez Karine, Eydoux Cécilia, Guillemot Jean-Claude, Moussa Adel, Good Steven S., La Colla Paolo, Lin Kai, Sommadossi Jean-Pierre, Zhu Yingxiao, Yan Xiaodong, Shi Hui, Ferron François, Canard Bruno. 2022. A dual mechanism of action of AT-527 against SARS-CoV-2 polymerase Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 539.00 g/mol
HBA 12
HBD 7
HBA + HBD
AlogP -0.97
TPSA 278.87
RB 8

Radar chart