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
ChEBI ID
CHEMBL157655
CAS Number
31542-62-8
TTD ID
D03KKK
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.