Details of the Drug

General Information of Drug (ID: DMOE2ZV)

Drug Name
1-Butyl-3,7-dihydro-purine-2,6-dione
Synonyms 1-Butylxanthine; CHEMBL68278; 1-Butyl-3,7-dihydro-purine-2,6-dione; SCHEMBL6233166
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) 208.22
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C9H12N4O2
IUPAC Name
1-butyl-3,7-dihydropurine-2,6-dione
Canonical SMILES
CCCCN1C(=O)C2=C(NC1=O)N=CN2
InChI
InChI=1S/C9H12N4O2/c1-2-3-4-13-8(14)6-7(11-5-10-6)12-9(13)15/h5H,2-4H2,1H3,(H,10,11)(H,12,15)
InChIKey
HZPVRRDNEDXPAJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14969715
CAS Number
60942-22-5
TTD ID
D0A2WH

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.