GS-441524   Click here for help

GtoPdb Ligand ID: 11445

Synonyms: EVO-984 | EVO984 | GS441524
PDB Ligand
Compound class: Synthetic organic
Comment: GS-441524 is the parent nucleoside that is metabolically liberated from remdesivir. Both compounds block RNA transcription by inhibiting the viral RNA-dependent RNA polymerase (RdRP). GS-441524 is the major metabolite and persists in the circulation with a longer half-life than remdesivir. GS-441524 potently inhibits SARS-CoV-2 replication in in vitro and in vivoinfection models [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 2
Topological polar surface area 149.92
Molecular weight 291.1
XLogP -1.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC[C@H]1O[C@@]([C@@H]([C@@H]1O)O)(C#N)c1ccc2n1ncnc2N
Isomeric SMILES OC[C@H]1O[C@@]([C@@H]([C@@H]1O)O)(C#N)c1ccc2n1ncnc2N
InChI InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1
InChI Key BRDWIEOJOWJCLU-LTGWCKQJSA-N
Classification Click here for help
Compound class Synthetic organic
Prodrug remdesivir
Synonyms Click here for help
EVO-984 | EVO984 | GS441524
Database Links Click here for help
ChEMBL Ligand CHEMBL2016757
GtoPdb PubChem SID 440816814
PubChem CID 44468216
RCSB PDB Ligand U08
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