GS-441524

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Synonyms
Status
Molecule Category Free-form
UNII 1BQK176DT6

Structure

InChI Key BRDWIEOJOWJCLU-LTGWCKQJSA-N
Smiles N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H13N5O4
Molecular Weight 291.27
AlogP -1.86
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 149.92
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ebolavirus
780 - - - -
Homo sapiens
- 220-350 - - -
Human respiratory syncytial virus
530 - - - -
Human respiratory syncytial virus A2
530 - - - -
Severe acute respiratory syndrome coronavirus 2
480-890 - - - 99
Trypanosoma brucei rhodesiense
- 580 - - -

Cross References

Resources Reference
ChEBI 147281
ChEMBL CHEMBL2016757
DrugBank DB15686
FDA SRS 1BQK176DT6
PDB U08
SureChEMBL SCHEMBL10120689
ZINC ZINC000084586789
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