OMBITASVIR

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Synonyms
Status
Molecule Category Free-form
UNII 2302768XJ8

Structure

InChI Key PIDFDZJZLOTZTM-KHVQSSSXSA-N
Smiles 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

Mechanism of Action Action Reference
Nonstructural protein 5A inhibitor 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
- - - - 99.9
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family
- - - - 99.9
Enzyme Transferase
0.0026 - - - -
Enzyme
0.0017-0.366 - - - 99.9
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 1.1-1.8
Unclassified protein
0.0003-3.392 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus
- - - - 99.9
Hepatitis C virus (isolate Con1)
0.0017-0.366 - - - -
Hepatitis C virus (isolate H77)
0.014-0.186 - - - -
Hepatitis C virus JFH-1
0.0026 - - - -
Hepatitis C virus subtype 1a
0.03 - - - -
Hepatitis C virus subtype 1b
0.005 - - - -
Hepatitis C virus subtype 2a
0.0124 - - - -
Hepatitis C virus subtype 2b
0.0043 - - - -
Hepatitis C virus subtype 3a
0.0193-0.086 - - - -
Hepatitis C virus subtype 4a
0.0003-0.00171 - - - -
Hepatitis C virus subtype 5a
0.004-0.0043 - - - -
Hepatitis C virus subtype 6a
0.055-3.392 - - - -
Homo sapiens
- - - - 1.1-1.8

Cross References

Resources Reference
ChEBI 85183
ChEMBL CHEMBL3127326
DrugBank DB09296
DrugCentral 4912
FDA SRS 2302768XJ8
Guide to Pharmacology 11272
PharmGKB PA166163409
PubChem 54767916
SureChEMBL SCHEMBL8542284
ZINC ZINC000150601177
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