FILIBUVIR

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Synonyms
Status
Molecule Category Free-form
UNII 198J479Y2L

Structure

InChI Key SLVAPEZTBDBAPI-GDLZYMKVSA-N
Smiles CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1
InChI
InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H37N5O3
Molecular Weight 503.65
AlogP 5.12
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 102.5
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 37.0

Pharmacology

Mechanism of Action Action Reference
Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor INHIBITOR PubMed PubMed PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus
51.1 - - - -
Hepatitis C virus (isolate BK)
- 7 - - -
Hepatitis C virus (isolate Con1)
41 - - - -
Hepatitis C virus (isolate H77)
95.8 - - - -
Hepatitis C virus subtype 1a
22-56 - - - -
Hepatitis C virus subtype 1b
18.7-52 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL490672
DrugBank DB11878
FDA SRS 198J479Y2L
PDB AG0
PubChem 54708673
SureChEMBL SCHEMBL1464441
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