OMBITASVIR

Search structure
Synonyms:
Status: Approved (2014)
Entry Type: Small molecule
Molecule Category: Parent
UNII: 2302768XJ8

Structure
InChI Key PIDFDZJZLOTZTM-KHVQSSSXSA-N
Smile COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
InChI
InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H67N7O8
Molecular Weight 894.13
AlogP 7.69
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 178.72
Molecular species NEUTRAL
Aromatic Rings 3.0
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(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family Serine protease S29 regulatory subfamily
- - - - 100
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family
- - - - 100
Enzyme Transferase
0 - - - -
Enzyme
0-0 - - - 100
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 1-2
Unclassified protein
0-3 - - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hepatitis C, Chronic 4 D019698 ClinicalTrials
Hepatitis B, Chronic 2 D019694 ClinicalTrials

Related Entries

Scaffolds

Mixture
Mixture
Mixture

Cross References

Resources Reference
CAS NUMBER 1258226-87-7
ChEBI 85183
ChEMBL CHEMBL3127326
DrugBank DB09296
DrugCentral 4912
FDA SRS 2302768XJ8
Guide to Pharmacology 11272
PharmGKB PA166163409
PubChem 54767916
SureChEMBL SCHEMBL8542284
ZINC ZINC000150601177
CONTENTS