Details of the Drug

General Information of Drug (ID: DMHQGOC)

Drug Name

8-Phenyl-1-propyl-3,7-dihydro-purine-2,6-dione

Synonyms

CHEMBL274855; propyl-8-phenyl xanthine; 1-Propyl-8-phenylxanthine; 8-Phenyl-1-propyl-3,7-dihydro-purine-2,6-dione

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)

270.29

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H14N4O2
IUPAC Name: 8-phenyl-1-propyl-3,7-dihydropurine-2,6-dione
Canonical SMILES: CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=CC=C3
InChI: InChI=1S/C14H14N4O2/c1-2-8-18-13(19)10-12(17-14(18)20)16-11(15-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,15,16)(H,17,20)
InChIKey: LNATVXLECNOWHK-UHFFFAOYSA-N

Cross-matching ID

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]
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Inhibitor	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis of paraxanthine analogs (1,7-disubstituted xanthines) and other xanthines unsubstituted at the 3-position: structure-activity relationshi... J Med Chem. 1993 Oct 29;36(22):3341-9.
2	Preparation, properties, reactions, and adenosine receptor affinities of sulfophenylxanthine nitrophenyl esters: toward the development of sulfonic... J Med Chem. 2004 Feb 12;47(4):1031-43.