Details of the Drug

General Information of Drug (ID: DMMRV21)

Drug Name

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

Synonyms

CHEMBL63944; 120642-81-1; 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-1-(phenylmethyl)-; phenyltheophylline; ACMC-20mp1i; 1-Benzyl-3-methyl-3,7-dihydro-purine-2,6-dione; SCHEMBL7453870; CTK0C3768; DTXSID50473801

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

256.26

Topological Polar Surface Area (xlogp)

1.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H12N4O2
IUPAC Name: 1-benzyl-3-methyl-7H-purine-2,6-dione
Canonical SMILES: CN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3)NC=N2
InChI: InChI=1S/C13H12N4O2/c1-16-11-10(14-8-15-11)12(18)17(13(16)19)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,15)
InChIKey: YAYRUHPCXIPTID-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11821203
CAS Number: 120642-81-1
TTD ID: D0D9YL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Inhibitor	[1]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

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12	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
13	Photoisomerization of a potent and selective adenosine A2 antagonist, (E)-1,3-Dipropyl-8-(3,4-dimethoxystyryl)-7-methylxanthine. J Med Chem. 1993 Nov 12;36(23):3731-3.
14	Role of adenosine in asthma. Drug Dev Res. 1996;39:333-6.
15	GS-6201, a selective blocker of the A2B adenosine receptor, attenuates cardiac remodeling after acute myocardial infarction in the mouse. J Pharmacol Exp Ther. 2012 Dec;343(3):587-95.
16	Differences in the order of potency for agonists but not antagonists at human and rat adenosine A2A receptors. Biochem Pharmacol. 1999 Jan 1;57(1):65-75.