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
ChEBI ID
CHEMBL63944
CAS Number
120642-81-1
TTD ID
D0D9YL
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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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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.