Details of the Drug

General Information of Drug (ID: DMEV8G2)

Drug Name

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

Synonyms

CHEMBL286785; 1.3-Diallylxanthin; 1,3-Diallyl-3,7-dihydro-purine-2,6-dione; SCHEMBL516503; 1H-Purine-2,6-dione, 3,9-dihydro-1,3-di-2-propen-1-yl-; BDBM50022725; 31542-64-0

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)

232.24

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C11H12N4O2
IUPAC Name: 1,3-bis(prop-2-enyl)-7H-purine-2,6-dione
Canonical SMILES: C=CCN1C2=C(C(=O)N(C1=O)CC=C)NC=N2
InChI: InChI=1S/C11H12N4O2/c1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17/h3-4,7H,1-2,5-6H2,(H,12,13)
InChIKey: NUZFZZOVBJUJQN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 22995178
TTD ID: D07HNM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A1 receptor (ADORA1)	TTK25J1	AA1R_HUMAN	Inhibitor	[1]
Adenosine A2a receptor (ADORA2A)	TTM2AOE	AA2AR_HUMAN	Inhibitor	[1]
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Benzo[1,2-c:5,4-c']dipyrazoles: non-xanthine adenosine antagonists. J Med Chem. 1988 Oct;31(10):2034-9.