Details of the Drug

General Information of Drug (ID: DMYGZ8V)

Drug Name
1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
Synonyms CHEMBL112256; 1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-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) 292.29
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H12N4O2
IUPAC Name
1-benzylpurino[7,8-a]pyridine-2,4-dione
Canonical SMILES
C1=CC=C(C=C1)CN2C3=C(C(=O)NC2=O)N4C=CC=CC4=N3
InChI
InChI=1S/C16H12N4O2/c21-15-13-14(17-12-8-4-5-9-19(12)13)20(16(22)18-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21,22)
InChIKey
JHTRSVKUCQEETB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
21604934
TTD ID
D0V1TS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Pyrido[2,1-f]purine-2,4-dione derivatives as a novel class of highly potent human A(3) adenosine receptor antagonists. J Med Chem. 2002 Aug 1;45(16):3337-44.