Details of the Drug

General Information of Drug (ID: DMYEM59)

• 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
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 343.29
  Logarithm of the Partition Coefficient (xlogp); 2.3
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C16H13N3O6
  IUPAC Name: 5-[[4-(carboxymethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
  Canonical SMILES: C1=CC(=CC=C1C(=O)NCC(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O
  InChI: CQSRTOJJBONKMC-UHFFFAOYSA-N
  InChIKey: 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)
• Cross-matching ID:
  PubChem CID: 72003
  CAS Number: 80573-03-1
  INTEDE ID: DR2433

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Azoreductase (azoR) Main DME	DEEHWOG	AZOR_ECOLI	Substrate	[1]

References

• [1] Studies of two novel sulfasalazine analogs, ipsalazide and balsalazide. Dig Dis Sci. 1983 Jul;28(7):609-15.