Details of the Drug

General Information of Drug (ID: DML54H2)

Drug Name

1-Allyl-3,7-dihydro-purine-2,6-dione

Synonyms

CHEMBL66899; 1H-Purine-2,6-dione, 3,9-dihydro-1-(2-propen-1-yl)-; 146830-80-0; 1-allylxanthine; 1-Allyl-3,7-dihydro-purine-2,6-dione; SCHEMBL6464355; BDBM50042206

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)

192.17

Logarithm of the Partition Coefficient (xlogp)

0.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C8H8N4O2
IUPAC Name: 1-prop-2-enyl-3,7-dihydropurine-2,6-dione
Canonical SMILES: C=CCN1C(=O)C2=C(NC1=O)N=CN2
InChI: InChI=1S/C8H8N4O2/c1-2-3-12-7(13)5-6(10-4-9-5)11-8(12)14/h2,4H,1,3H2,(H,9,10)(H,11,14)
InChIKey: IPKIKTHDWDXHPU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 14969716
TTD ID: D08FSF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure-activity relationships at human and rat A2B adenosine receptors of xanthine derivatives substituted at the 1-, 3-, 7-, and 8-positions. J Med Chem. 2002 May 23;45(11):2131-8.