Details of the Drug

General Information of Drug (ID: DM742IJ)

• Drug Name: 2-Piperazin-1-yl-benzonitrile
• Synonyms: 1-(2-Cyanophenyl)piperazine; 111373-03-6; 2-(piperazin-1-yl)benzonitrile; 2-piperazin-1-ylbenzonitrile; 2-(1-Piperazino)benzonitrile; Benzonitrile, 2-(1-piperazinyl)-; 2-Piperazin-1-yl-benzonitrile; 1-(2-Cyanophenyl)-piperazine; 2-(1-piperazinyl)benzonitrile; CHEMBL275943; 2-piperazinylbenzenecarbonitrile; PubChem9347; 2-Piperazinobenzonitrile; AC1MC4BA; AC1Q4R0F; (2-cyano-phenyl)-piperazine; KSC491G1H; SCHEMBL233169; 1-(2-cyanophenyl) piperazine; ACMC-20999f; 1-(2-cyano phenyl) piperazine; Jsp000853

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); 187.24
  Logarithm of the Partition Coefficient (xlogp); 1.1
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C11H13N3
  IUPAC Name: 2-piperazin-1-ylbenzonitrile
  Canonical SMILES: C1CN(CCN1)C2=CC=CC=C2C#N
  InChI: InChI=1S/C11H13N3/c12-9-10-3-1-2-4-11(10)14-7-5-13-6-8-14/h1-4,13H,5-8H2
  InChIKey: FRICBZWJFIRJOB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2735875
  CAS Number: 111373-03-6
  TTD ID: D02YFZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1A receptor (HTR1A)	TTSQIFT	5HT1A_HUMAN	Inhibitor	[1]
5-HT 1D receptor (HTR1D)	TT6MSOK	5HT1D_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 1A receptor (HTR1A)	DTT	HTR1A	2.18E-01	-0.11	-0.51

References

• [1] Activity of aromatic substituted phenylpiperazines lacking affinity for dopamine binding sites in a preclinical test of antipsychotic efficacy. J Med Chem. 1989 May;32(5):1052-6.