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]
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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
CAS Number: 63908-24-7
TTD ID: D0T6XM

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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Molecular Interaction Atlas (MIA)

MIA Detail

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.
2	Analogues of caffeine and theophylline: effect of structural alterations on affinity at adenosine receptors. J Med Chem. 1986 Jul;29(7):1305-8.