Details of the Drug

General Information of Drug (ID: DML5J94)

Drug Name
1-Propyl-3,7-dihydro-purine-2,6-dione
Synonyms
1-Propylxanthine; 104285-82-7; CHEMBL39986; 1H-Purine-2,6-dione,3,9-dihydro-1-propyl-; 1-Propyl-3,7-dihydro-purine-2,6-dione; ACMC-1BNN6; AC1L2TY0; SCHEMBL4423680; SCHEMBL8930198; CTK4A2909; DTXSID10146367; IWBONKMODGBEOX-UHFFFAOYSA-N; BDBM50001490; 1-propyl-3,7-dihydropurine-2,6-dione; 1H-Purine-2,6-dione, 3,7-dihydro-1-propyl-
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) 194.19
Logarithm of the Partition Coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C8H10N4O2
IUPAC Name
1-propyl-3,7-dihydropurine-2,6-dione
Canonical SMILES
CCCN1C(=O)C2=C(NC1=O)N=CN2
InChI
InChI=1S/C8H10N4O2/c1-2-3-12-7(13)5-6(10-4-9-5)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,14)
InChIKey
IWBONKMODGBEOX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
128525
ChEBI ID
CHEMBL39986
CAS Number
104285-82-7
TTD ID
D0LD0X
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A1 receptor (ADORA1) TTK25J1 AA1R_HUMAN Inhibitor [1]
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.