Details of the Drug

General Information of Drug (ID: DMUL2B3)

Drug Name
1,3-Dipropyl-3,7-dihydro-purine-2,6-dione
Synonyms
1,3-Dipropylxanthine; 31542-62-8; 1,3-Dipropyl-1H-purine-2,6(3H,7H)-dione; UNII-Z02T66W92D; CHEMBL157655; Z02T66W92D; 1,3-dipropyl-7H-purine-2,6-dione; 1,3-dipropyl-3,7-dihydro-1h-purine-2,6-dione; 1,3-dipropyl-xanthine; AC1Q6LGS; 1,3-di-n-propylxanthine; AC1L53IX; GTPL427; SCHEMBL515771; 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dipropyl-; BDBM82032; CTK4G7324; DTXSID00185447; MJVIGUCNSRXAFO-UHFFFAOYSA-N; ZINC4654890; PDSP2_000967; PDSP1_000983; PDSP1_000328; PDSP2_001217; BDBM50227331
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) 236.27
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C11H16N4O2
IUPAC Name
1,3-dipropyl-7H-purine-2,6-dione
Canonical SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC=N2
InChI
InChI=1S/C11H16N4O2/c1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17/h7H,3-6H2,1-2H3,(H,12,13)
InChIKey
MJVIGUCNSRXAFO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
169317
CAS Number
31542-62-8
TTD ID
D03KKK

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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