BECLABUVIR

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: MYW1X5CO9S

Structure
InChI Key ZTTKEBYSXUCBSE-VSBZUFFNSA-N
Smile COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChI
InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H45N5O5S
Molecular Weight 659.85
AlogP 4.69
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 104.19
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 47.0

Pharmacology

Action Mechanism of Action Reference
NEGATIVE ALLOSTERIC MODULATOR Hepatitis C virus NS5B RNA-dependent RNA polymerase negative allosteric modulator PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 190 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 12400-26000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hepatitis C 3 D006526 ClinicalTrials
Hepatitis C, Chronic 2 D019698 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL3126842
DrugCentral 5215
FDA SRS MYW1X5CO9S
PubChem 56934415
SureChEMBL SCHEMBL11951525
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