ASUNAPREVIR

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC J05AP06
UNII S9X0KRJ00S

Structure

InChI Key XRWSZZJLZRKHHD-WVWIJVSJSA-N
Smiles C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChI
InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H46ClN5O9S
Molecular Weight 748.3
AlogP 3.85
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 182.33
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 51.0

Pharmacology

Mechanism of Action Action Reference
Hepatitis C virus serine protease, NS3/NS4A inhibitor INHIBITOR PubMed PubMed
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
- 1-1 - - -
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family
- 1-1 - - -
Unclassified protein
1.2-4 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus
1 2.6 - - -
Hepatitis C virus (isolate Con1)
1.2-6 - - - -
Hepatitis C virus (isolate H77)
4-4 0.6 - - -
Hepatitis C virus ED43
1.7 2.1 - - -
Hepatitis C virus JFH-1
217 - - - -
Hepatitis C virus S52
- 488 - - -
Hepatitis C virus SA13
- 3.4 - - -
Hepatitis C virus subtype 1a
4-150 1-1 - - -
Hepatitis C virus subtype 1b
1.2-187 0.4 - - -
Hepatitis C virus subtype 2a
217 26 - - -
Hepatitis C virus subtype 2b
621 100 - - -
Hepatitis C virus subtype 3a
407 395 - - -
Hepatitis C virus subtype 6a
- 1.3 - - -

Related Entries

Cross References

Resources Reference
ChEBI 134723
ChEMBL CHEMBL2105735
DrugBank DB11586
DrugCentral 4889
FDA SRS S9X0KRJ00S
Guide to Pharmacology 10882
PDB 2R9
PharmGKB PA166128168
PubChem 16076883
SureChEMBL SCHEMBL2630655
ZINC ZINC000085540202
CONTENTS