DELEOBUVIR

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 58BU988K90
EPA CompTox DTXSID40235516

Structure

InChI Key BMAIGAHXAJEULY-UKTHLTGXSA-N
Smiles Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O)cc21
InChI
InChI=1S/C34H33BrN6O3/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43)/b13-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H33BrN6O3
Molecular Weight 653.58
AlogP 6.85
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 114.93
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 44.0

Pharmacology

Mechanism of Action Action Reference
Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor INHIBITOR PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus genotype 2
11 - - - -
Hepatitis C virus genotype 3
11 - - - -
Hepatitis C virus genotype 4
11 - - - -
Hepatitis C virus genotype 5
11 - - - -
Hepatitis C virus genotype 6
11 - - - -
Hepatitis C virus subtype 1a
23-43 - - - -
Hepatitis C virus subtype 1b
11-17 50 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2403318
DrugBank DB14850
FDA SRS 58BU988K90
PharmGKB PA166128130
PubChem 56948249
SureChEMBL SCHEMBL900174
CONTENTS