Details of the Drug

General Information of Drug (ID: DMUDVRM)

Drug Name
1-(4-(1H-pyrazol-1-yl)benzyl)-4-phenylpiperazine
Synonyms
CHEMBL210318; 1-(4-(1H-pyrazol-1-yl)benzyl)-4-phenylpiperazine; MolPort-009-381-113; ZINC12523427; BDBM50184798; AKOS033005282; MCULE-2217757517; Z104379906; 1-phenyl-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}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) 318.4
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H22N4
IUPAC Name
1-phenyl-4-[(4-pyrazol-1-ylphenyl)methyl]piperazine
Canonical SMILES
C1CN(CCN1CC2=CC=C(C=C2)N3C=CC=N3)C4=CC=CC=C4
InChI
InChI=1S/C20H22N4/c1-2-5-19(6-3-1)23-15-13-22(14-16-23)17-18-7-9-20(10-8-18)24-12-4-11-21-24/h1-12H,13-17H2
InChIKey
PKQSDHHTBMYENT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25333445
TTD ID
D0M2BB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D1 receptor (D1R) TTZFYLI DRD1_HUMAN Inhibitor [1]
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Inhibitor [1]
Dopamine D3 receptor (D3R) TT4C8EA DRD3_HUMAN Inhibitor [1]
Dopamine D4 receptor (D4R) TTE0A2F DRD4_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 D1 receptor (D1R) DTT DRD1 8.99E-01 -0.06 -0.3
Dopamine D2 receptor (D2R) DTT DRD2 2.20E-03 -0.51 -1.35
Dopamine D4 receptor (D4R) DTT DRD4 1.90E-01 0.19 0.76
Dopamine D3 receptor (D3R) DTT DRD3 2.84E-03 0.13 2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and biological investigations of dopaminergic partial agonists preferentially recognizing the D4 receptor subtype. Bioorg Med Chem Lett. 2006 Jun 1;16(11):2955-9.