VELPATASVIR

Search structure
Synonyms:
Status: Approved (2016)
Entry Type: Small molecule
Molecule Category: Parent
UNII: KCU0C7RS7Z

Structure
InChI Key FHCUMDQMBHQXKK-CDIODLITSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Nonstructural protein 5A inhibitor FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Unclassified protein
0-9 - - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hepatitis C, Chronic 4 D019698 ClinicalTrials
Hepatitis C 2 D006526 ClinicalTrials

Related Entries

Scaffolds

Mixture
Mixture

Cross References

Resources Reference
CAS NUMBER 1377049-84-7
ChEBI 133009
ChEMBL CHEMBL3545062
DrugBank DB11613
DrugCentral 5154
FDA SRS KCU0C7RS7Z
Guide to Pharmacology 11269
PharmGKB PA166163415
PubChem 67683363
SureChEMBL SCHEMBL8756902
ZINC ZINC000203686879
CONTENTS