NESBUVIR

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Synonyms
Status
Molecule Category Free-form
UNII EYK815W3Z8
EPA CompTox DTXSID90219225

Structure

InChI Key WTDWVLJJJOTABN-UHFFFAOYSA-N
Smiles CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12
InChI
InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23FN2O5S
Molecular Weight 446.5
AlogP 3.23
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 99.85
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
9-72 160 - - -
Unclassified protein
5-24 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus
2.4-114 0.8-40 - - -
Hepatitis C virus (isolate BK)
- 40 - - -
Hepatitis C virus (isolate Con1)
- 50-120 - - -
Hepatitis C virus (isolate H77)
38 - - - -
Hepatitis C virus JFH-1
130 - - - -
Hepatitis C virus genotype 1
- 10 - - -
Hepatitis C virus subtype 1a
5-45 40 - - -
Hepatitis C virus subtype 1b
4-420 160 - - -
Hepatitis C virus subtype 2a
72 - - - -
Hepatitis C virus subtype 3a
19 - - - -
Hepatitis C virus subtype 4a
21 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL1092581
DrugBank DB07238
FDA SRS EYK815W3Z8
PDB 79Z
PubChem 11561383
SureChEMBL SCHEMBL2513096
ZINC ZINC000030691787
CONTENTS