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

Pharmacology

Mechanism of Action Action Reference
Nonstructural protein 5A inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Unclassified protein
0.003-8.5 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus subtype 1a
0.014-8.5 - - - -
Hepatitis C virus subtype 1b
0.011-0.016 - - - -
Hepatitis C virus subtype 2a
0.003-0.016 - - - -
Hepatitis C virus subtype 2b
0.004-0.011 - - - -
Hepatitis C virus subtype 3a
0.004-3.2 - - - -
Hepatitis C virus subtype 4a
0.009 - - - -
Hepatitis C virus subtype 5a
0.054 - - - -
Hepatitis C virus subtype 6a
0.006 - - - -
Hepatitis C virus subtype 6e
0.13 - - - -

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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