Details of the Drug

General Information of Drug (ID: DMYKVRF)

Drug Name

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

Synonyms

3-isopropyl-1-methylxanthine; CHEMBL26119; 102284-72-0; 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(1-methylethyl)-; ACMC-20m5ap; 1-Methyl-3-isopropylxanthine; 3-Isopropyl-1-methyl-3,7-dihydro-purine-2,6-dione; 3-isopropyl-1-methyl xanthine; CTK0D9143; DTXSID50436895; BDBM50025581

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)

208.22

Logarithm of the Partition Coefficient (xlogp)

0.8

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C9H12N4O2
IUPAC Name: 1-methyl-3-propan-2-yl-7H-purine-2,6-dione
Canonical SMILES: CC(C)N1C2=C(C(=O)N(C1=O)C)NC=N2
InChI: InChI=1S/C9H12N4O2/c1-5(2)13-7-6(10-4-11-7)8(14)12(3)9(13)15/h4-5H,1-3H3,(H,10,11)
InChIKey: ZBQTVZYXBOKEMJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10219934
CAS Number: 102284-72-0
TTD ID: D0M7AX

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.