Details of the Drug

General Information of Drug (ID: DMZE5GX)

• Drug Name: 1-Allyl-3,7-dimethyl-3,7-dihydro-purine-2,6-dione
• Synonyms: Allyltheobromine; 1-Allyltheobromine; Theobromine, 1-allyl-; UNII-4JG7O04XYX; 2530-99-6; 4JG7O04XYX; CHEMBL25427; 1-Allyl-3,7-dimethyl-3,7-dihydro-purine-2,6-dione; Allyltheobromin; NSC40882; AC1L5YRZ; 3,7-dimethyl-1-prop-2-enylpurine-2,6-dione; AC1Q6LF9; SCHEMBL8435386; CTK4F5434; MolPort-001-981-271; HMS1586E14; ZINC349954; NSC-40882; BDBM50025568; STL378446; AKOS002340304; MCULE-9142254572; BAS 02549760; WLN: T56 BN DN FNVNVJ B1 F1 H1U2; 1H-Purine-2, 3,7-dihydro-3,7-dimethyl-1-(2-propenyl)-

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); 0.6
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C10H12N4O2
  IUPAC Name: 3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
  Canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)CC=C
  InChI: InChI=1S/C10H12N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4,6H,1,5H2,2-3H3
  InChIKey: BTFHIKZOEZREBX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 237430
  CAS Number: 2530-99-6
  TTD ID: D0K1UA

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.