Details of the Drug

General Information of Drug (ID: DMEMQFH)

Drug Name
1-Cyclopentyl-3,7-dihydro-purine-2,6-dione
Synonyms CHEMBL302344; cyclopentylxanthine; 1-Cyclopentyl-3,7-dihydro-purine-2,6-dione; SCHEMBL2520260; BDBM50042198
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) 220.23
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C10H12N4O2
IUPAC Name
1-cyclopentyl-3,7-dihydropurine-2,6-dione
Canonical SMILES
C1CCC(C1)N2C(=O)C3=C(NC2=O)N=CN3
InChI
InChI=1S/C10H12N4O2/c15-9-7-8(12-5-11-7)13-10(16)14(9)6-3-1-2-4-6/h5-6H,1-4H2,(H,11,12)(H,13,16)
InChIKey
IBCDFVYWAHQNAA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10998551
TTD ID
D0K8ZW

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.