Details of the Drug

General Information of Drug (ID: DMA29SX)

Drug Name
1-Phenethyl-3,7-dihydro-purine-2,6-dione
Synonyms CHEMBL67949; 1-Phenethyl-3,7-dihydro-purine-2,6-dione; BDBM50042215
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) 1.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H12N4O2
IUPAC Name
1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione
Canonical SMILES
C1=CC=C(C=C1)CCN2C(=O)C3=C(NC2=O)N=CN3
InChI
InChI=1S/C13H12N4O2/c18-12-10-11(15-8-14-10)16-13(19)17(12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)(H,16,19)
InChIKey
WZIAGOQSFXTMAJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14969717
TTD ID
D0V2NH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) 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.