Details of the Drug

General Information of Drug (ID: DMHJ6TU)

Drug Name

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

Synonyms

CHEMBL284860; 7-Allyl-1,3-dipropyl-3,7-dihydro-purine-2,6-dione; BDBM50025571

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)

276.33

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H20N4O2
IUPAC Name: 7-prop-2-enyl-1,3-dipropylpurine-2,6-dione
Canonical SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)N(C=N2)CC=C
InChI: InChI=1S/C14H20N4O2/c1-4-7-16-10-15-12-11(16)13(19)18(9-6-3)14(20)17(12)8-5-2/h4,10H,1,5-9H2,2-3H3
InChIKey: NRUARHUVQRNQPB-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.