Details of the Drug

General Information of Drug (ID: DMMJC5E)

• Drug Name: 1-(3-Nitro-phenyl)-piperazine
• Synonyms: 1-(3-nitrophenyl)piperazine; 54054-85-2; 1-(3-Nitro-phenyl)-piperazine; 1-(3-nitrophenyl)-piperazine; CHEMBL267153; Piperazine, 1-(3-nitrophenyl)-; (3-nitrophenyl)piperazine; 3-nitrophenylpiperazine; AC1Q1X8X; AC1MC26R; SCHEMBL519878; Piperazine,1-(3-nitrophenyl)-; CTK4J9414; DTXSID20375060; MolPort-000-005-114; LHHZRIYUOZPKSG-UHFFFAOYSA-N; ZINC4244898; SBB055462; CN-052; BDBM50017449; ANW-49084; AKOS003587736; CS-W019388; MCULE-2930089958; BR-49879; AN-40610; KB-63925; AJ-49640; RT-006025; DB-024583; AB0025386; W6842; FT-0660276

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); 207.23
  Logarithm of the Partition Coefficient (xlogp); 0.9
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C10H13N3O2
  IUPAC Name: 1-(3-nitrophenyl)piperazine
  Canonical SMILES: C1CN(CCN1)C2=CC(=CC=C2)[N+](=O)[O-]
  InChI: InChI=1S/C10H13N3O2/c14-13(15)10-3-1-2-9(8-10)12-6-4-11-5-7-12/h1-3,8,11H,4-7H2
  InChIKey: LHHZRIYUOZPKSG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2760216
  CAS Number: 54054-85-2
  TTD ID: D0ND2Y

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.