ETHACRYNIC ACID

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Trade Names
Synonyms
Status
Molecule Category Free-form
UNII M5DP350VZV
EPA CompTox DTXSID3025257

Structure

InChI Key AVOLMBLBETYQHX-UHFFFAOYSA-N
Smiles C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChI
InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12Cl2O4
Molecular Weight 303.14
AlogP 3.61
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 63.6
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 19.0

Pharmacology

Mechanism of Action Action Reference
Sodium-(potassium)-chloride cotransporter 2 inhibitor INHIBITOR DOI
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 24.2-94.4
Enzyme
- - - - 24.2-94.4
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 111.8-171.77
Unclassified protein
- - - - 66-85
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 111.8-171.77
Escherichia coli
- - - - 66-85
Homo sapiens
- - - - 24.2-88.6

Cross References

Resources Reference
ChEBI 4876
ChEMBL CHEMBL456
DrugBank DB00903
DrugCentral 1071
FDA SRS M5DP350VZV
Human Metabolome Database HMDB0015039
Guide to Pharmacology 7179
KEGG D00313
PDB EAA
PharmGKB PA449518
PubChem 3278
SureChEMBL SCHEMBL26353
ZINC ZINC000000001382
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