Details of the Drug

General Information of Drug (ID: DMZ80CT)

Drug Name
1,3-Diisobutyl-3,7-dihydro-purine-2,6-dione
Synonyms
1,3-Diisobutylxanthine; Xanthine, 1,3-diisobutyl-; BRN 1143460; CHEMBL26350; 1H-Purine-2,6-dione, 3,7-dihydro-1,3-bis(2-methylpropyl)-; 3,7-Dihydro-1,3-bis(2-methylpropyl)-1H-purine-2,6-dione; 63908-24-7; AC1MIMT3; 1,3-Diisobutyl-3,7-dihydro-purine-2,6-dione; DTXSID70213605; BDBM50022731; LS-126573
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) 264.32
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H20N4O2
IUPAC Name
1,3-bis(2-methylpropyl)-7H-purine-2,6-dione
Canonical SMILES
CC(C)CN1C2=C(C(=O)N(C1=O)CC(C)C)NC=N2
InChI
InChI=1S/C13H20N4O2/c1-8(2)5-16-11-10(14-7-15-11)12(18)17(13(16)19)6-9(3)4/h7-9H,5-6H2,1-4H3,(H,14,15)
InChIKey
IPUAJXHKDUKOCH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3048504
ChEBI ID
CHEMBL26350
CAS Number
63908-24-7
TTD ID
D0T6XM
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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 [2]
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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.
2 Analogues of caffeine and theophylline: effect of structural alterations on affinity at adenosine receptors. J Med Chem. 1986 Jul;29(7):1305-8.