DACLATASVIR

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Synonyms
Status
Molecule Category Free-form
ATC J05AP07
UNII LI2427F9CI

Structure

InChI Key FKRSSPOQAMALKA-CUPIEXAXSA-N
Smiles COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChI
InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H50N8O6
Molecular Weight 738.89
AlogP 6.22
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 174.64
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 54.0

Pharmacology

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
- - - - 99
Enzyme Protease Serine protease Serine protease PA clan Serine protease S29 family
- - - - 99
Unclassified protein
0.002-61 0.009-0.023 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus
0.0042-0.01767 0.031 - - 99
Hepatitis C virus (isolate Con1)
0.009-0.009 - - - -
Hepatitis C virus (isolate H77)
0.05-0.05 - - - -
Hepatitis C virus JFH-1
0.028-0.071 - - - -
Hepatitis C virus genotype 6
0.054 - - - -
Hepatitis C virus subtype 1a
0.0324-198 - - - -
Hepatitis C virus subtype 1b
0.002-38.03 0.023 - - -
Hepatitis C virus subtype 2a
0.024-52.85 0.009 - - -
Hepatitis C virus subtype 3a
0.1145-364 - - - -
Hepatitis C virus subtype 4a
0.012-0.41 - - - -
Hepatitis C virus subtype 5a
0.033-0.051 - - - -
Hepatitis C virus subtype 6a
0.054-0.45 - - - -
Homo sapiens
- - - - 51

Related Entries

Cross References

Resources Reference
ChEBI 82977
ChEMBL CHEMBL2023898
DrugBank DB09102
DrugCentral 4875
FDA SRS LI2427F9CI
Guide to Pharmacology 11266
PharmGKB PA166128167
PubChem 25154714
SureChEMBL SCHEMBL17897804
ZINC ZINC000068204830
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