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
Structure
3D MOL 2D MOL
#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
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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]
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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
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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.