Details of the Drug

General Information of Drug (ID: DMPRBO1)

• Drug Name: 7-Allyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
• Synonyms: 7-Allyltheophylline; Theophylline, 7-allyl-; 61444-26-6; UNII-NC789Z71XR; BRN 0226015; CHEMBL24289; NC789Z71XR; 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-propenyl)-; 7-Allyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione; 7-allyl-1,3-dimethylxanthine; 7-Allyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione; 1,3-dimethyl-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione; NSC521015; AC1L2QUV; ChemDiv2_003783; 1,3-dimethyl-7-prop-2-enylpurine-2,6-dione; Cambridge id 6249500; AC1Q3ZA3; SCHEMBL316279

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); 220.23
  Logarithm of the Partition Coefficient (xlogp); 0.3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C10H12N4O2
  IUPAC Name: 1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
  Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC=C
  InChI: InChI=1S/C10H12N4O2/c1-4-5-14-6-11-8-7(14)9(15)13(3)10(16)12(8)2/h4,6H,1,5H2,2-3H3
  InChIKey: ZGIBYCLLIMGXEZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 101446
  CAS Number: 61444-26-6
  TTD ID: D0RZ5U

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] Analogues of caffeine and theophylline: effect of structural alterations on affinity at adenosine receptors. J Med Chem. 1986 Jul;29(7):1305-8.