Details of the Drug

General Information of Drug (ID: DMCQLJY)

• Drug Name: Benzene sulfonamide derivative 3
• Synonyms: PMID27172114-Compound-67
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 518.6
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C23H26N4O6S2
  IUPAC Name: 3,4-dimethoxy-N-[4-(3-nitrophenyl)-5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzenesulfonamide
  Canonical SMILES: COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=C(S2)CN3CCCCC3)C4=CC(=CC=C4)[N+](=O)[O-])OC
  InChI: InChI=1S/C23H26N4O6S2/c1-32-19-10-9-18(14-20(19)33-2)35(30,31)25-23-24-22(16-7-6-8-17(13-16)27(28)29)21(34-23)15-26-11-4-3-5-12-26/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,24,25)
  InChIKey: AOZLMMDVJOGGEQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 24812126
  CAS Number: 1008119-83-2
  TTD ID: D0P1BE

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.