Details of the Drug

General Information of Drug (ID: DMOZEKU)

• Drug Name: 1,3,8-Trimethyl-3,7-dihydro-purine-2,6-dione
• Synonyms: 830-65-9; 8-Methyltheophylline; 1,3,8-Trimethyl-1H-purine-2,6(3H,7H)-dione; Theophylline, 8-methyl-; Xanthine, 1,3,8-trimethyl-; 1,3,8-Trimethyl-2,6-dioxopurine; 1,3,8-trimethylxanthine; NSC 14289; 1,3,8-trimethyl-3,9-dihydro-1h-purine-2,6-dione; CHEMBL89062; 3,7-Dihydro-1,3,8-trimethyl-1H-purine-2,6-dione; 1,3,8-trimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione; 8-methyltheophyllin; NSC14289; 8-Methyltheophyline; AC1Q6LAN; AC1L3TFC; Xanthine,3,8-trimethyl-; 1,3,8-Trimethyl-3,7-dihydro-purine-2,6-dione; SCHEMBL461786

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 194.19
  Logarithm of the Partition Coefficient (xlogp); 0.4
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C8H10N4O2
  IUPAC Name: 1,3,8-trimethyl-7H-purine-2,6-dione
  Canonical SMILES: CC1=NC2=C(N1)C(=O)N(C(=O)N2C)C
  InChI: InChI=1S/C8H10N4O2/c1-4-9-5-6(10-4)11(2)8(14)12(3)7(5)13/h1-3H3,(H,9,10)
  InChIKey: WZBKGWBHAPBSBF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 95030
  CAS Number: 830-65-9
  TTD ID: D08GLJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A2a receptor (ADORA2A)	TTM2AOE	AA2AR_HUMAN	Inhibitor	[1]

References

• [1] 1,3-Dialkyl-8-(p-sulfophenyl)xanthines: potent water-soluble antagonists for A1- and A2-adenosine receptors. J Med Chem. 1985 Apr;28(4):487-92.