Details of the Drug

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]
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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

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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)

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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.