Details of the Drug

General Information of Drug (ID: DMG4X13)

• Drug Name: 4-(3-benzenesulfonylphenyl)piperazine
• Synonyms: 4-(3-benzenesulfonylphenyl)piperazine; CHEMBL212995; SCHEMBL3826873; KDBOZUADFFNYSM-UHFFFAOYSA-N; BDBM50193464

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 302.4
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C16H18N2O2S
  IUPAC Name: 1-[3-(benzenesulfonyl)phenyl]piperazine
  Canonical SMILES: C1CN(CCN1)C2=CC(=CC=C2)S(=O)(=O)C3=CC=CC=C3
  InChI: InChI=1S/C16H18N2O2S/c19-21(20,15-6-2-1-3-7-15)16-8-4-5-14(13-16)18-11-9-17-10-12-18/h1-8,13,17H,9-12H2
  InChIKey: KDBOZUADFFNYSM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9948345
  TTD ID: D00OCC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 6 receptor (HTR6)	TTJS8PY	5HT6R_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 6 receptor (HTR6)	DTT	HTR6	1.23E-05	-0.12	-0.71

References

• [1] Binding of sulfonyl-containing arylalkylamines at human 5-HT6 serotonin receptors. J Med Chem. 2006 Aug 24;49(17):5217-25.