BREQUINAR

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Synonyms
Status
Molecule Category Free-form
UNII 5XL19F49H6
EPA CompTox DTXSID00242165

Structure

InChI Key PHEZJEYUWHETKO-UHFFFAOYSA-N
Smiles Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
InChI
InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H15F2NO2
Molecular Weight 375.37
AlogP 5.85
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 50.19
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 0.48-367 - 12 68
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Dengue virus
78 - - - -
Homo sapiens
44-322.2 0.48-930 - - 68
Influenza A virus
460 - - - -
Mus musculus
510 - - - -
Rattus norvegicus
- 33-367 - - -
Vesicular stomatitis virus
78-300 - - - -
West Nile virus
78 - - - -
Western equine encephalomyelitis virus
78 - - - -
Yellow fever virus
78 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL38434
DrugBank DB03523
FDA SRS 5XL19F49H6
Guide to Pharmacology 7406
PDB BRF
PubChem 57030
SureChEMBL SCHEMBL49400
ZINC ZINC000001587011
CONTENTS