CILUPREVIR

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 75C8DU40T0

Structure
InChI Key PJZPDFUUXKKDNB-KNINVFKUSA-N
Smile COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChI
InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H50N6O8S
Molecular Weight 774.94
AlogP 6.05
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 181.31
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 55.0

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 - 0 -
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family
- 1 - 0 -
Enzyme Protease Serine protease
- 1 - 24-120 -
Unclassified protein
- 3000 - 0-20 -

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL297884
DrugBank DB05868
FDA SRS 75C8DU40T0
PubChem 9853710
SureChEMBL SCHEMBL2524642
ZINC ZINC000150339466
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