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

Logarithm of the Partition Coefficient (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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure-activity relationships at human and rat A2B adenosine receptors of xanthine derivatives substituted at the 1-, 3-, 7-, and 8-positions. J Med Chem. 2002 May 23;45(11):2131-8.