GLECAPREVIR

Search structure
Synonyms:
Status: Approved (2017)
Entry Type: Small molecule
Molecule Category: Parent
UNII: K6BUU8J72P

Structure
InChI Key MLSQGNCUYAMAHD-ITNVBOSISA-N
Smile CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O
InChI
InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H46F4N6O9S
Molecular Weight 838.88
AlogP 3.86
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 195.22
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 58.0

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
- - - - 98
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family
- - - - 98

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hepatitis C, Chronic 4 D019698 ClinicalTrials
Hepatitis C 3 D006526 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials
Kidney Diseases 1 D007674 ClinicalTrials
Renal Insufficiency, Chronic 0 D051436 ClinicalTrials

Related Entries

Scaffolds

Mixture

Cross References

Resources Reference
CAS NUMBER 1365970-03-1
ChEMBL CHEMBL3545363
DrugBank DB13879
DrugCentral 5243
FDA SRS K6BUU8J72P
Guide to Pharmacology 11267
PDB O31
PubChem 66828839
SureChEMBL SCHEMBL883097
ZINC ZINC000164528615
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