UMIFENOVIR

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Synonyms
Status
Molecule Category Free-form
ATC J05AX13
UNII 93M09WW4RU
EPA CompTox DTXSID60895015

Structure

InChI Key KCFYEAOKVJSACF-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
InChI
InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25BrN2O3S
Molecular Weight 477.42
AlogP 5.18
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 54.7
Molecular species ZWITTERION
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Hemagglutinin negative modulator NEGATIVE MODULATOR PubMed PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Influenza A virus
- 400-460 - - -
Influenza A virus (A/WSN/1933(H1N1))
- - 81-81 - -

Cross References

Resources Reference
ChEBI 134730
ChEMBL CHEMBL1214598
DrugBank DB13609
DrugCentral 4868
FDA SRS 93M09WW4RU
Guide to Pharmacology 11089
PDB 75U
PubChem 131411
SureChEMBL SCHEMBL1068701
ZINC ZINC000019907652
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