SOVAPREVIR

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 2ND9V3MN6O
EPA CompTox DTXSID00142994

Structure

InChI Key MHFMTUBUVQZIRE-WINRQGAFSA-N
Smiles C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChI
InChI=1S/C43H53N5O8S/c1-6-28-25-43(28,41(52)46-57(53,54)31-16-17-31)45-39(50)36-22-30(26-48(36)40(51)33(42(2,3)4)23-38(49)47-19-11-8-12-20-47)56-37-24-34(27-13-9-7-10-14-27)44-35-21-29(55-5)15-18-32(35)37/h6-7,9-10,13-15,18,21,24,28,30-31,33,36H,1,8,11-12,16-17,19-20,22-23,25-26H2,2-5H3,(H,45,50)(H,46,52)/t28-,30-,33-,36+,43-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H53N5O8S
Molecular Weight 799.99
AlogP 4.99
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 164.31
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 57.0

Pharmacology

Mechanism of Action Action Reference
Hepatitis C virus serine protease, NS3/NS4A inhibitor INHIBITOR Other ClinicalTrials PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus subtype 1b
11 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2105750
DrugBank DB12069
FDA SRS 2ND9V3MN6O
PubChem 53362096
SureChEMBL SCHEMBL1462843
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