Details of the Drug

General Information of Drug (ID: DM2EDOM)

• Drug Name: Azaindole derivative 3
• Synonyms: PMID27841045-Compound-138
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 309.28
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C16H11N3O4
  IUPAC Name: 4-(7-cyano-2-methoxypyrrolo[1,2-b]pyridazin-5-yl)-2-hydroxybenzoic acid
  Canonical SMILES: COC1=NN2C(=C(C=C2C#N)C3=CC(=C(C=C3)C(=O)O)O)C=C1
  InChI: InChI=1S/C16H11N3O4/c1-23-15-5-4-13-12(7-10(8-17)19(13)18-15)9-2-3-11(16(21)22)14(20)6-9/h2-7,20H,1H3,(H,21,22)
  InChIKey: QEYWGQCVGIFYQF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 56949434
  TTD ID: D0D6UT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Xanthine dehydrogenase/oxidase (XDH)	TT7RJY8	XDH_HUMAN	Inhibitor	[1]

References

• [1] An updated patent review: xanthine oxidase inhibitors for the treatment of hyperuricemia and gout (2011-2015).Expert Opin Ther Pat. 2017 Mar;27(3):311-345.