Details of the Drug

General Information of Drug (ID: DMOF07G)

Drug Name
1-Benzyl-4-[3-(methylsulfonyl)phenyl]piperazine
Synonyms CHEMBL597413; 1-Benzyl-4-[3-(methylsulfonyl)phenyl]piperazine
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) 330.4
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H22N2O2S
IUPAC Name
1-benzyl-4-(3-methylsulfonylphenyl)piperazine
Canonical SMILES
CS(=O)(=O)C1=CC=CC(=C1)N2CCN(CC2)CC3=CC=CC=C3
InChI
InChI=1S/C18H22N2O2S/c1-23(21,22)18-9-5-8-17(14-18)20-12-10-19(11-13-20)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3
InChIKey
DABGEKAEKHHGFN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
45380179
TTD ID
D04AAI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Dopamine D2 receptor (D2R) DTT DRD2 2.50E-02 -0.08 -0.49
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and evaluation of a set of 4-phenylpiperidines and 4-phenylpiperazines as D2 receptor ligands and the discovery of the dopaminergic stabi... J Med Chem. 2010 Mar 25;53(6):2510-20.