Details of the Drug

General Information of Drug (ID: DM2WSG5)

Drug Name

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

Synonyms

1,3-dibenzyl-3,7-dihydro-1h-purine-2,6-dione; CHEMBL24774; 31542-68-4; NSC70563; AC1Q6LGR; 1,3-Dibenzyl-3,7-dihydro-purine-2,6-dione; 1,3-Dibenzyl-1H-purine-2,6(3H,7H)-dione; AC1L5IF2; SCHEMBL3107001; CTK4G7326; NSC-70563; BDBM50025573; 1,3-dibenzyl-7H-purine-2,6-dione

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)

332.4

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H16N4O2
IUPAC Name: 1,3-dibenzyl-7H-purine-2,6-dione
Canonical SMILES: C1=CC=C(C=C1)CN2C3=C(C(=O)N(C2=O)CC4=CC=CC=C4)NC=N3
InChI: InChI=1S/C19H16N4O2/c24-18-16-17(21-13-20-16)22(11-14-7-3-1-4-8-14)19(25)23(18)12-15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,20,21)
InChIKey: NHCLZKKZQJJXER-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 250782
CAS Number: 31542-68-4
TTD ID: D0LM1Q

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)

MIA Detail

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.