ELBASVIR

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Synonyms
Status
Molecule Category Free-form
ATC J05AP10
UNII 632L571YDK

Structure

InChI Key BVAZQCUMNICBAQ-PZHYSIFUSA-N
Smiles COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C
InChI
InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H55N9O7
Molecular Weight 882.03
AlogP 8.12
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 188.8
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
0-2 - - - -
Assay Description Organism Bioactivity Reference
Antiviral activity against HCV genotype 1a H77 infected in mouse HB1 cells assessed as decrease in HCV replicon RNA replication after 3 days by taqman assay Hepatitis C virus (isolate H77) 0.004 nM
Antiviral activity against HCV genotype 1b Con1 assessed as decrease in HCV replicon RNA replication by taqman assay based cell based replicon method Hepatitis C virus (isolate Con1) 0.003 nM
Antiviral activity against HCV genotype 2a JFH assessed as decrease in HCV replicon RNA replication by taqman assay based cell based replicon method Hepatitis C virus subtype 2a 0.003 nM
Antiviral activity against HCV genotype 3a NC009824 assessed as decrease in HCV replicon RNA replication by taqman assay based cell based replicon method Hepatitis C virus subtype 3a 0.02 nM
Antiviral activity against HCV genotype 1a H77 expressing NS5A Y93H mutant infected in mouse HB1 cells assessed as decrease in HCV replicon RNA replication by taqman assay Hepatitis C virus (isolate H77) 2.0 nM
Inhibition of NS5A in HCV genotype 1a Hepatitis C virus subtype 1a 0.004 nM
Inhibition of NS5A in HCV genotype 1b Hepatitis C virus subtype 1b 0.003 nM
Inhibition of NS5A in HCV genotype 2a Hepatitis C virus subtype 2a 0.003 nM
Inhibition of NS5A in HCV genotype 2b Hepatitis C virus subtype 2b 3.0 nM
Inhibition of NS5A in HCV genotype 3a Hepatitis C virus subtype 3a 0.02 nM
Inhibition of NS5A in HCV genotype 4a Hepatitis C virus subtype 4a 0.003 nM
Inhibition of NS5A in HCV genotype 1a Y93H mutant Hepatitis C virus subtype 1a 2.0 nM
Inhibition of NS5A in HCV genotype 1a L31V mutant Hepatitis C virus subtype 1a 0.5 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 3.73 %
Inhibition of NS5A in HCV genotype 1a assessed as decrease in viral replication Hepatitis C virus subtype 1a 0.004 nM
Inhibition of NS5A in HCV genotype 1b assessed as decrease in viral replication Hepatitis C virus subtype 1b 0.003 nM
Inhibition of NS5A in HCV genotype 2a assessed as decrease in viral replication Hepatitis C virus subtype 2a 0.003 nM
Inhibition of NS5A in HCV genotype 3a assessed as decrease in viral replication Hepatitis C virus subtype 3a 0.02 nM
Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral replication Hepatitis C virus subtype 1a 2.0 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -33.32 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.12 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.12 %
Inhibition of HCV NS3/4a protease Hepatitis C virus 99.9 %

Related Entries

Cross References

Resources Reference
ChEBI 132967
ChEMBL CHEMBL3039514
DrugBank DB11574
DrugCentral 5080
FDA SRS 632L571YDK
PharmGKB PA166163436
PubChem 71661251
SureChEMBL SCHEMBL17429773
ZINC ZINC000150588351
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