Details of the Drug

General Information of Drug (ID: DMCJWQT)

Drug Name
N-Benzyl-4-(2-diphenyl)-1-piperazinehexanamide
Synonyms CHEMBL492871; N-Benzyl-4-(2-diphenyl)-1-piperazinehexanamide
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): 1 Molecular Weight (mw) 441.6
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C29H35N3O
IUPAC Name
N-benzyl-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide
Canonical SMILES
C1CN(CCN1CCCCCC(=O)NCC2=CC=CC=C2)C3=CC=CC=C3C4=CC=CC=C4
InChI
InChI=1S/C29H35N3O/c33-29(30-24-25-12-4-1-5-13-25)18-8-3-11-19-31-20-22-32(23-21-31)28-17-10-9-16-27(28)26-14-6-2-7-15-26/h1-2,4-7,9-10,12-17H,3,8,11,18-24H2,(H,30,33)
InChIKey
LQFAQQWXFSOOQJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25107518
TTD ID
D0CA9H

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]
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
5-HT 1A receptor (HTR1A) DTT HTR1A 1.49E-05 -0.22 -0.58
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 Structural modifications of N-(1,2,3,4-tetrahydronaphthalen-1-yl)-4-aryl-1-piperazinehexanamides: influence on lipophilicity and 5-HT7 receptor act... J Med Chem. 2008 Sep 25;51(18):5813-22.