PARITAPREVIR

Search structure
Synonyms:
Status: Approved (2014)
Entry Type: Small molecule
Molecule Category: Parent
UNII: OU2YM37K86

Structure
InChI Key UAUIUKWPKRJZJV-QPLHLKROSA-N
Smile Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1
InChI
InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H43N7O7S
Molecular Weight 765.89
AlogP 3.64
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 189.65
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 55.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Hepatitis C virus serine protease, NS3/NS4A 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
- - - - 97
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family
- - - - 97

Indications

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

Related Entries

MCS

Scaffolds

Mixture
Mixture
Mixture

Cross References

Resources Reference
CAS NUMBER 1216941-48-8
ChEMBL CHEMBL3391662
DrugBank DB09297
DrugCentral 4913
FDA SRS OU2YM37K86
Guide to Pharmacology 11273
PharmGKB PA166163410
PubChem 45110509
SureChEMBL SCHEMBL3069964
ZINC ZINC000197964623
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