Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR5409)
Drug Name
Ethacrynate sodium
Synonyms .
Indication Essential hypertension [ICD11: BA00] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 325.12 Topological Polar Surface Area 66.4
Heavy Atom Count 20 Rotatable Bond Count 6
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
23668825
CAS Number
6500-81-8
TTD Drug ID
D0W5UV
Formula
C13H11Cl2NaO4
Canonical SMILES
CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)[O-])Cl)Cl.[Na+]
InChI
InChI=1S/C13H12Cl2O4.Na/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);/q;+1/p-1
InChIKey
CWCSCNSKBSCYCS-UHFFFAOYSA-M
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Ethacrynate sodium M1 PDM014767 N. A. Reduction - Reduction of carbonyl 1 Human
MK-595 M5 PDM007450
165310
Reduction - Reduction of alpha,beta-unsaturated carbon-carbon double bond adjacent to electron withdrawing group 1 Gut microbial environment
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Glutathione S-transferase (GST) DMEN072 . Not Available Not Available [2]
References
1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Ethacrynic Acid: A Promising Candidate for Drug Repurposing as an Anticancer Agent

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