BUMETANIDE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC C03CA02
UNII 0Y2S3XUQ5H
EPA CompTox DTXSID5022699

Structure

InChI Key MAEIEVLCKWDQJH-UHFFFAOYSA-N
Smiles CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChI
InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H20N2O5S
Molecular Weight 364.42
AlogP 3.04
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 118.72
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Mechanism of Action Action Reference
Sodium-(potassium)-chloride cotransporter 2 inhibitor INHIBITOR DOI Wikipedia Wikipedia FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 71.95-83.27
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 71.95-83.27
Homo sapiens
- - - - 58.8-71.7
Mus musculus
- - - - 51.9-54.7

Related Entries

Cross References

Resources Reference
ChEBI 3213
ChEMBL CHEMBL1072
DrugBank DB00887
DrugCentral 427
FDA SRS 0Y2S3XUQ5H
Human Metabolome Database HMDB0015024
Guide to Pharmacology 4837
KEGG D00247
PharmGKB PA448682
PubChem 2471
SureChEMBL SCHEMBL27525
ZINC ZINC000003813061
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