Details of the Drug

General Information of Drug (ID: DM4G2IE)

Drug Name

1,3-Diallyl-7-methyl-3,7-dihydro-purine-2,6-dione

Synonyms

CHEMBL26406; 1,3-diallyl-7-methylxanthine; 1,3-Diallyl-7-methyl-3,7-dihydro-purine-2,6-dione; BDBM50025574; 1,3-Di(2-propenyl)-7-methylxanthine

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)

246.27

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H14N4O2
IUPAC Name: 7-methyl-1,3-bis(prop-2-enyl)purine-2,6-dione
Canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2CC=C)CC=C
InChI: InChI=1S/C12H14N4O2/c1-4-6-15-10-9(14(3)8-13-10)11(17)16(7-5-2)12(15)18/h4-5,8H,1-2,6-7H2,3H3
InChIKey: YAUBCZNTZIWFJS-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A2a receptor (ADORA2A)	TTM2AOE	AA2AR_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Analogues of caffeine and theophylline: effect of structural alterations on affinity at adenosine receptors. J Med Chem. 1986 Jul;29(7):1305-8.