Details of the Drug

General Information of Drug (ID: DM0GRMD)

Drug Name
1,6-bis(4-(pyridin-2-yl)piperazin-1-yl)hexane
Synonyms CHEMBL1171644; 1,6-bis(4-(pyridin-2-yl)piperazin-1-yl)hexane; SCHEMBL4519313
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) 408.6
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H36N6
IUPAC Name
1-pyridin-2-yl-4-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]piperazine
Canonical SMILES
C1CN(CCN1CCCCCCN2CCN(CC2)C3=CC=CC=N3)C4=CC=CC=N4
InChI
InChI=1S/C24H36N6/c1(7-13-27-15-19-29(20-16-27)23-9-3-5-11-25-23)2-8-14-28-17-21-30(22-18-28)24-10-4-6-12-26-24/h3-6,9-12H,1-2,7-8,13-22H2
InChIKey
OSEVIYJKDQCRJK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11524350
TTD ID
D0R3XC

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]
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.