VEDROPREVIR

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: KGD958X2B9

Structure
InChI Key OTXAMWFYPMNDME-FQQWJMKMSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Hepatitis C virus serine protease, NS3/NS4A inhibitor PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 12000 - - -
Transporter Primary active transporter ATP-binding cassette ABCG subfamily
- 1400 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hepatitis C, Chronic 2 D019698 ClinicalTrials

Related Entries

Scaffolds

Cross References

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