General Information of Drug (ID: DM4JG60)

Drug Name
9-benzyl-6-(4-methylpiperazin-1-yl)-9H-purine
Synonyms CHEMBL594468; 9-benzyl-6-(4-methylpiperazin-1-yl)-9H-purine
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) 308.4
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H20N6
IUPAC Name
9-benzyl-6-(4-methylpiperazin-1-yl)purine
Canonical SMILES
CN1CCN(CC1)C2=NC=NC3=C2N=CN3CC4=CC=CC=C4
InChI
InChI=1S/C17H20N6/c1-21-7-9-22(10-8-21)16-15-17(19-12-18-16)23(13-20-15)11-14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3
InChIKey
JSSGUCJSJQMEEQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46228160
TTD ID
D08BLM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H4 receptor (H4R) TTXJ178 HRH4_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
Histamine H4 receptor (H4R) DTT HRH4 1.32E-01 0.1 0.9
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 2,4-Diaminopyrimidines as histamine H4 receptor ligands--Scaffold optimization and pharmacological characterization. Bioorg Med Chem. 2009 Oct 15;17(20):7186-96.