Details of the Drug

General Information of Drug (ID: DMJB1NI)

Drug Name
8-Phenyl-3,7-dihydro-purine-2,6-dione
Synonyms
8-Phenylxanthine; 2879-14-3; UNII-0S2BVG6C31; CHEMBL285191; 0S2BVG6C31; 1H-Purine-2,6-dione, 3,9-dihydro-8-phenyl-; 1H-Purine-2,6-dione, 3,7-dihydro-8-phenyl-; Xanthine, 8-phenyl-; 8-Phenyl-3,7-dihydro-purine-2,6-dione; SCHEMBL378879; CTK0J1822; DTXSID50485464; BDBM50042214; ZINC13472986; 8-Phenyl-1H-purine-2,6(3H,7H)-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) 228.21
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C11H8N4O2
IUPAC Name
8-phenyl-3,7-dihydropurine-2,6-dione
Canonical SMILES
C1=CC=C(C=C1)C2=NC3=C(N2)C(=O)NC(=O)N3
InChI
InChI=1S/C11H8N4O2/c16-10-7-9(14-11(17)15-10)13-8(12-7)6-4-2-1-3-5-6/h1-5H,(H3,12,13,14,15,16,17)
InChIKey
ACCCXSZCOGNLFL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
12295530
ChEBI ID
CHEMBL285191
CAS Number
2879-14-3
TTD ID
D0L8DZ
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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]
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.