Details of the Drug

General Information of Drug (ID: DM5Z6XG)

Drug Name
1,6-bis(4-m-tolylpiperazin-1-yl)hexane
Synonyms CHEMBL1172204; 1,6-bis(4-m-tolylpiperazin-1-yl)hexane; SCHEMBL4519876
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) 434.7
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C28H42N4
IUPAC Name
1-(3-methylphenyl)-4-[6-[4-(3-methylphenyl)piperazin-1-yl]hexyl]piperazine
Canonical SMILES
CC1=CC(=CC=C1)N2CCN(CC2)CCCCCCN3CCN(CC3)C4=CC=CC(=C4)C
InChI
InChI=1S/C28H42N4/c1-25-9-7-11-27(23-25)31-19-15-29(16-20-31)13-5-3-4-6-14-30-17-21-32(22-18-30)28-12-8-10-26(2)24-28/h7-12,23-24H,3-6,13-22H2,1-2H3
InChIKey
CQEUVRXXXLSTIL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11669239
TTD ID
D00CCV

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 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Inhibitor [1]
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Inhibitor [1]
Voltage-gated potassium channel Kv11.1 (KCNH2) TTQ6VDM KCNH2_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 Discovery of bishomo(hetero)arylpiperazines as novel multifunctional ligands targeting dopamine D(3) and serotonin 5-HT(1A) and 5-HT(2A) receptors. J Med Chem. 2010 Jun 24;53(12):4803-7.