VELPATASVIR

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Synonyms
Status
Molecule Category Free-form
UNII KCU0C7RS7Z

Structure

InChI Key FHCUMDQMBHQXKK-CDIODLITSA-N
Smiles COC[C@H]1C[C@@H](c2nc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)c[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChI
InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H54N8O8
Molecular Weight 883.02
AlogP 7.73
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 193.1
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 65.0

Bioactivity

Mechanism of Action Action Reference
Nonstructural protein 5A inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Unclassified protein
0-9 - - - -
Assay Description Organism Bioactivity Reference
Inhibition of NS5A in wild type HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 1a 0.014 nM
Inhibition of NS5A in HCV genotype 6a HK6 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 6a 0.006 nM
Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 1a 0.014 nM
Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 1b 0.016 nM
Inhibition of NS5A in HCV genotype 2a JFH1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 2a 0.008 nM
Inhibition of NS5A in HCV genotype 2a J6 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 2a 0.016 nM
Inhibition of NS5A in HCV genotype 2b MD2b-1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 2b 0.006 nM
Inhibition of NS5A in HCV genotype 3a S52 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 3a 0.004 nM
Inhibition of NS5A in HCV genotype 4a ED43 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 4a 0.009 nM
Inhibition of NS5A in HCV genotype 5a SA13 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 5a 0.054 nM
Inhibition of NS5A in HCV genotype 6e D88 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 6e 0.13 nM
Inhibition of NS5A L31M mutant in HCV genotype 2a J6 (M31) infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 2a 0.016 nM
Inhibition of NS5A M28T mutant in HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 1a 0.105 nM
Inhibition of NS5A Q30H mutant in HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 1a 0.032 nM
Inhibition of NS5A Q30R mutant in HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 1a 0.031 nM
Inhibition of NS5A L31M mutant in HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 1a 0.22 nM
Inhibition of NS5A Y93C mutant in HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 1a 0.053 nM
Inhibition of NS5A Q30E mutant in HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 1a 0.25 nM
Inhibition of NS5A Y93H mutant in HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 1a 8.5 nM
Inhibition of NS5A in wild type HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 1b 0.016 nM
Inhibition of NS5A Y93H mutant in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 1b 0.011 nM
Inhibition of NS5A in HCV wild type genotype 2a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 2a 0.009 nM
Inhibition of NS5A K44R mutant in HCV genotype 2a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 2a 0.005 nM
Inhibition of NS5A N62V mutant in HCV genotype 2a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 2a 0.01 nM
Inhibition of NS5A N62S mutant in HCV genotype 2a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 2a 0.003 nM
Inhibition of NS5A in wild type HCV genotype 2b MD2b-1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 2b 0.004 nM
Inhibition of NS5A in wild type HCV genotype 2b AY232738 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 2b 0.007 nM
Inhibition of NS5A A30K mutant in HCV genotype 3a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 3a 0.21 nM
Inhibition of NS5A Y93H mutant in HCV genotype 3a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 3a 3.2 nM
Inhibition of NS5A R44K mutant in HCV genotype 2b infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 2b 0.011 nM
Inhibition of NS5A P58S mutant in HCV genotype 2b infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 2b 0.01 nM
Inhibition of NS5A in wild type HCV genotype 3a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay Hepatitis C virus subtype 3a 0.013 nM
Inhibition of HCV NS3/4a protease Hepatitis C virus 99.5 %

Cross References

Resources Reference
ChEBI 133009
ChEMBL CHEMBL3545062
DrugBank DB11613
DrugCentral 5154
FDA SRS KCU0C7RS7Z
Guide to Pharmacology 11269
PharmGKB PA166163415
PubChem 67683363
SureChEMBL SCHEMBL8756902
ZINC ZINC000203686879
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