GLECAPREVIR

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Synonyms
Status
Molecule Category Free-form
UNII K6BUU8J72P

Structure

InChI Key MLSQGNCUYAMAHD-ITNVBOSISA-N
Smiles 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

Mechanism of Action Action Reference
Hepatitis C virus serine protease, NS3/NS4A 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
- - - 0.05-0.5 97.5
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family
- - - 0.05-0.5 97.5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus
0.2-230 - - 90 97.5
Hepatitis C virus subtype 3a
- - - 0.05-0.5 -

Related Entries

Cross References

Resources Reference
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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