Details of the Drug

General Information of Drug (ID: DM861DU)

• Drug Name: Iso-caffeine
• Synonyms: Isocaffeine; 1,3,9-Trimethylxanthine; 519-32-4; 1,3,9-trimethylpurine-2,6-dione; 1,3,9-trimethyl-3,9-dihydro-1H-purine-2,6-dione; CHEMBL74063; MLS002639222; Caffeine Impurity C (Isocaffeine); 2,6-Dihydroxy-1,3,9-trimethylpurine; 1,3,9-Trimethyl-3,9-dihydro-purine-2,6-dione; W-202958; isocaffeine(8ci); Isocoffein; EINECS 208-267-7; NSC 28332; Isocaffeine (8CI); ISOCAFFIENE; 1,9-Trimethylxanthine; AC1L1B8B; AC1Q6KE0; 1,3,9-trimethyl-1H-purine-2,6(3H,9H)-dione; SCHEMBL515995; 3,9-Dihydro-1,3,9-trimethyl-1H-purine-2,6-dione

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); -0.1
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C8H10N4O2
  IUPAC Name: 1,3,9-trimethylpurine-2,6-dione
  Canonical SMILES: CN1C=NC2=C1N(C(=O)N(C2=O)C)C
  InChI: InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3
  InChIKey: LPHGQDQBBGAPDZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1326
  CAS Number: 519-32-4
  TTD ID: D0KM1H

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphodiesterase 4 (PDE4)	TTV5CGO	NOUNIPROTAC	Inhibitor	[1]

References

• [1] Ocular hypotension induced by topical dopaminergic drugs and phosphodiesterase inhibitors. Eur J Pharmacol. 1994 Jun 2;258(1-2):85-94.