VEDROPREVIR

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII KGD958X2B9

Structure

InChI Key OTXAMWFYPMNDME-FQQWJMKMSA-N
Smiles CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChI
InChI=1S/C45H60ClN7O9S/c1-7-27-21-45(27,41(56)57)51-39(54)33-19-29(22-53(33)40(55)38(44(4,5)6)50-43(58)62-28-17-25-16-26(25)18-28)61-35-20-31(32-23-63-42(49-32)47-24(2)3)48-37-30(35)8-9-34(36(37)46)60-15-12-52-10-13-59-14-11-52/h8-9,20,23-29,33,38H,7,10-19,21-22H2,1-6H3,(H,47,49)(H,50,58)(H,51,54)(H,56,57)/t25-,26+,27-,28+,29-,33+,38-,45-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H60ClN7O9S
Molecular Weight 910.53
AlogP 6.2
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 16.0
Polar Surface Area 193.78
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 63.0

Pharmacology

Mechanism of Action Action Reference
Hepatitis C virus serine protease, NS3/NS4A inhibitor INHIBITOR PubMed PubMed PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus subtype 1b
2 3.2 - - -

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL2013174
DrugBank DB12037
FDA SRS KGD958X2B9
PubChem 25167947
SureChEMBL SCHEMBL10082460
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