Details of the Drug

General Information of Drug (ID: DML5J94)

Drug Name

1-Propyl-3,7-dihydro-purine-2,6-dione

Synonyms

1-Propylxanthine; 104285-82-7; CHEMBL39986; 1H-Purine-2,6-dione,3,9-dihydro-1-propyl-; 1-Propyl-3,7-dihydro-purine-2,6-dione; ACMC-1BNN6; AC1L2TY0; SCHEMBL4423680; SCHEMBL8930198; CTK4A2909; DTXSID10146367; IWBONKMODGBEOX-UHFFFAOYSA-N; BDBM50001490; 1-propyl-3,7-dihydropurine-2,6-dione; 1H-Purine-2,6-dione, 3,7-dihydro-1-propyl-

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)

194.19

Logarithm of the Partition Coefficient (xlogp)

0.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C8H10N4O2
IUPAC Name: 1-propyl-3,7-dihydropurine-2,6-dione
Canonical SMILES: CCCN1C(=O)C2=C(NC1=O)N=CN2
InChI: InChI=1S/C8H10N4O2/c1-2-3-12-7(13)5-6(10-4-9-5)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,14)
InChIKey: IWBONKMODGBEOX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 128525
CAS Number: 104285-82-7
TTD ID: D0LD0X

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 A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Inhibitor	[1]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Inhibitor	[1]

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

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure-activity relationships at human and rat A2B adenosine receptors of xanthine derivatives substituted at the 1-, 3-, 7-, and 8-positions. J Med Chem. 2002 May 23;45(11):2131-8.