Details of the Drug

General Information of Drug (ID: DMFGUCY)

Drug Name
8-PHENYL THEOPHYLLINE
Synonyms
8-Phenyltheophylline; 1,3-Dimethyl-8-phenylxanthine; 961-45-5; Theophylline, 8-phenyl-; UNII-E6M543P3BL; NSC 14127; CHEMBL62350; E6M543P3BL; MFCD00005582; 1,3-dimethyl-8-phenyl-3,7-dihydro-1H-purine-2,6-dione; 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione; 1H-Purine-2,6-dione, 2,3,6,7-tetrahydro-1,3-dimethyl-8-phenyl-; AC1L1CIX; Lopac-P-2278; Oprea1_390706; Lopac0_000917; MLS000069624; SCHEMBL516432; 8-PT; 8-Phenyl-1,3-dimethylxanthine; 1,3-dimethyl-8-phenyl-1H-purine-2,6(3H,7H)-dione; BDBM82015; DTXSID90242119; MolPort-002-605-303
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) 256.26
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H12N4O2
IUPAC Name
1,3-dimethyl-8-phenyl-7H-purine-2,6-dione
Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3
InChI
InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)
InChIKey
PJFMAVHETLRJHJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1922
ChEBI ID
CHEMBL62350
CAS Number
961-45-5
TTD ID
D0V8MD
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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]
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [1]
Adenosine A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Inhibitor [2]
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 1H-imidazo[4,5-c]quinolin-4-amines: novel non-xanthine adenosine antagonists. J Med Chem. 1991 Mar;34(3):1202-6.
2 2-Alkynyl-8-aryl-9-methyladenines as novel adenosine receptor antagonists: their synthesis and structure-activity relationships toward hepatic gluc... J Med Chem. 2001 Jan 18;44(2):170-9.
3 Adenosine receptors: targets for future drugs. J Med Chem. 1982 Mar;25(3):197-207.