ASUNAPREVIR

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: J05AP06
UNII: S9X0KRJ00S

Structure
InChI Key XRWSZZJLZRKHHD-WVWIJVSJSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Hepatitis C virus serine protease, NS3/NS4A 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
1-4 - - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hepatitis C 3 D006526 ClinicalTrials
Hepatitis C, Chronic 3 D019698 ClinicalTrials
Infections 2 D007239 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 630420-16-5
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
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