DELEOBUVIR

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 58BU988K90

Structure
InChI Key BMAIGAHXAJEULY-UKTHLTGXSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR RNA-directed RNA polymerase inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 0.6847
Enzyme Transferase
11-23 19 - - -
Enzyme
11-23 19 - - 0.6847

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hepatitis C, Chronic 3 D019698 ClinicalTrials
Renal Insufficiency 1 D051437 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL2403318
DrugBank DB14850
EPA CompTox DTXSID40235516
FDA SRS 58BU988K90
PharmGKB PA166128130
PubChem 56948249
SureChEMBL SCHEMBL900174
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