Details of the Drug

General Information of Drug (ID: DMKYE16)

Drug Name
1,3-Diethyl-3,7-dihydro-purine-2,6-dione
Synonyms
1,3-Diethylxanthine; SC 2079; 5169-95-9; 1,3-diethyl-3,9-dihydro-1h-purine-2,6-dione; CHEMBL416013; UNII-4550Q64O79; 4550Q64O79; 1,3-Diethylxantine; Xanthine,3-diethyl-; NSC 515479; 1,3-diethyl-xanthine; AC1L2QSV; AC1Q6LGQ; 1,3-diethyl-1H-purine-2,6(3H,7H)-dione; SCHEMBL515564; BDBM82021; CTK8I9744; CTK8D7769; DTXSID40199644; 1H-Purine-2,6-dione, 1,3-diethyl-3,7-dihydro- (9CI); GIMNFISWKTZFKJ-UHFFFAOYSA-N; Xanthine, 1,3-diethyl- (8CI); NSC515479; 1,3-diethyl-7H-purine-2,6-dione; AKOS030616954; NSC_101420; NSC-515479; CAS_101420
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) 0.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C9H12N4O2
IUPAC Name
1,3-diethyl-7H-purine-2,6-dione
Canonical SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC=N2
InChI
InChI=1S/C9H12N4O2/c1-3-12-7-6(10-5-11-7)8(14)13(4-2)9(12)15/h5H,3-4H2,1-2H3,(H,10,11)
InChIKey
GIMNFISWKTZFKJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
101420
ChEBI ID
CHEMBL416013
CAS Number
5169-95-9
TTD ID
D02RMR
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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 A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [1]
Adenosine A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Inhibitor [1]
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References

1 Benzo[1,2-c:5,4-c']dipyrazoles: non-xanthine adenosine antagonists. J Med Chem. 1988 Oct;31(10):2034-9.