Details of the Drug

General Information of Drug (ID: DMSFINY)

Drug Name

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

Synonyms

1-Ethyl-3-methylxanthine; CHEMBL24107; 1-ethyl-3,7-dihydro-3-methyl-1H-purine-2,6-dione; 37102-58-2; 1-Ethyl-3-methyl-3,7-dihydro-purine-2,6-dione; SCHEMBL7016029; KVSRUALMCYFLEP-UHFFFAOYSA-N

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)

194.19

Logarithm of the Partition Coefficient (xlogp)

0.3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C8H10N4O2
IUPAC Name: 1-ethyl-3-methyl-7H-purine-2,6-dione
Canonical SMILES: CCN1C(=O)C2=C(N=CN2)N(C1=O)C
InChI: InChI=1S/C8H10N4O2/c1-3-12-7(13)5-6(10-4-9-5)11(2)8(12)14/h4H,3H2,1-2H3,(H,9,10)
InChIKey: KVSRUALMCYFLEP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 12905388
TTD ID: D04WBU

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.