BECLABUVIR

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII MYW1X5CO9S

Structure

InChI Key ZTTKEBYSXUCBSE-VSBZUFFNSA-N
Smiles 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

Mechanism of Action Action Reference
Hepatitis C virus NS5B RNA-dependent RNA polymerase negative allosteric modulator NEGATIVE ALLOSTERIC MODULATOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 190 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus (isolate Con1)
6-28 20-190 - - -
Hepatitis C virus (isolate H77)
3 - - - -
Hepatitis C virus subtype 1a
2-3 3 - - -
Hepatitis C virus subtype 1b
6-40 4-4 - - -
Hepatitis C virus subtype 2a
87 165 - - -
Hepatitis C virus subtype 2b
- 164 - - -
Hepatitis C virus subtype 3a
- 2 - - -
Hepatitis C virus subtype 4a
- 20 - - -
Hepatitis C virus subtype 5a
- 5 - - -
Hepatitis C virus subtype 6a
- 62 - - -
Homo sapiens
- - - - 57

Related Entries

Cross References

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