Details of the Drug

General Information of Drug (ID: DMXCUEG)

• Drug Name: Benzene sulfonamide derivative 4
• Synonyms: PMID27172114-Compound-68
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 520.6
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C22H24N4O7S2
  IUPAC Name: 3,4-dimethoxy-N-[5-(morpholin-4-ylmethyl)-4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
  Canonical SMILES: COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=C(S2)CN3CCOCC3)C4=CC(=CC=C4)[N+](=O)[O-])OC
  InChI: InChI=1S/C22H24N4O7S2/c1-31-18-7-6-17(13-19(18)32-2)35(29,30)24-22-23-21(15-4-3-5-16(12-15)26(27)28)20(34-22)14-25-8-10-33-11-9-25/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,24)
  InChIKey: GOWBSGKWACGSGN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 24812127
  TTD ID: D0VI4S

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Kynurenine 3-hydroxylase (KMO)	TTIY56R	KMO_HUMAN	Inhibitor	[1]

References

• [1] Inhibitors of the kynurenine pathway as neurotherapeutics: a patent review (2012-2015).Expert Opin Ther Pat. 2016 Jul;26(7):815-32.