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

General Information of Drug (ID: DR2433)
Drug Name
Ipsalazide
Synonyms
Ipsalazida; Ipsalazida [Spanish]; Ipsalazide; Ipsalazide [BAN:INN]; Ipsalazide [INN:BAN]; Ipsalazido; Ipsalazido [Spanish]; Ipsalazidum; Ipsalazidum [Latin]; LS-36378; SCHEMBL596652; ZINC4216628; (E)-5-((4-(((Carboxymethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoic acid; (E)-p-((3-Carboxy-4-hydroxyphenyl)azo)hippuric acid; 499H4332KZ; 80573-03-1; BX 650 A; BX-650A; Benzoic acid, 5-((4-(((carboxymethyl)amino)carbonyl)phenyl)azo)-2-hydroxy-, (E)-; CHEMBL2104872; SCHEMBL11165440; UNII-499H4332KZ
Indication Inflammatory bowel disease [ICD11: DD72] Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 343.29 Topological Polar Surface Area 149
Heavy Atom Count 25 Rotatable Bond Count 6
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
72003
CAS Number
80573-03-1
Formula
C16H13N3O6
Canonical SMILES
C1=CC(=CC=C1C(=O)NCC(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O
InChI
1S/C16H13N3O6/c20-13-6-5-11(7-12(13)16(24)25)19-18-10-3-1-9(2-4-10)15(23)17-8-14(21)22/h1-7,20H,8H2,(H,17,23)(H,21,22)(H,24,25)
InChIKey
CQSRTOJJBONKMC-UHFFFAOYSA-N
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
Ipsalazide M1 PDM007563 N. A. Conjugation - Glycine conjugation 1 Human
Ipsalazide M2 PDM007564 N. A. Conjugation - Glycine conjugation 1 Human
Ipsalazide M3 PDM007565 N. A. Conjugation - Aromatic OH-glucuronidation 1 Human
Ipsalazide M4 PDM007566 N. A. Conjugation - O-Glucuronidation of aromatic acid 1 Human
Ipsalazide M5 PDM007567 N. A. Conjugation - Carnitine conjugation 1 Human
Ipsalazide M6 PDM007568 N. A. Conjugation - Carnitine conjugation 1 Human
Ipsalazide M7 PDM007569
2148
Reduction - Reduction of azobenzene 1 Gut microbial environment
Mesalazine DM000380
4075
Reduction - Reduction of azobenzene 1 Gut microbial environment
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Azoreductase (azoR) DME1096 Escherichia coli
AZOR_ECOLI
1.7.1.6
[2]
References
1 ovel oral colon-specific drug delivery systems for pharmacotherapy of peptide and nonpeptide drugs. Drugs Today (Barc). 1999 Jul;35(7):537-80.
2 Studies of two novel sulfasalazine analogs, ipsalazide and balsalazide. Dig Dis Sci. 1983 Jul;28(7):609-15.

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