Details of the Drug

General Information of Drug (ID: DMJQ8AP)

• Drug Name: 8-Benzyloxycaffeine
• Synonyms: 8-Benzyloxycaffeine; CHEMBL602259; 8-(benzyloxy)-1,3,7-trimethyl-3,7-dihydro-1h-purine-2,6-dione; 5422-51-5; NSC11301; AC1L5CNO; ChemDiv2_004644; AC1Q6NU8; MLS000115142; cid_223566; SCHEMBL15648367; CTK5A0068; DTXSID60279114; HMS1382D02; HMS2252G09; NSC-11301; BDBM50306696; ZINC37868689; AKOS001694622; CCG-117368; IDI1_003359; SMR000092353

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); 300.31
  Logarithm of the Partition Coefficient (xlogp); 1.4
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C15H16N4O3
  IUPAC Name: 1,3,7-trimethyl-8-phenylmethoxypurine-2,6-dione
  Canonical SMILES: CN1C2=C(N=C1OCC3=CC=CC=C3)N(C(=O)N(C2=O)C)C
  InChI: InChI=1S/C15H16N4O3/c1-17-11-12(18(2)15(21)19(3)13(11)20)16-14(17)22-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
  InChIKey: LSJWXGMOPMJCHP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 223566
  CAS Number: 5422-51-5
  TTD ID: D0JN9R

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type A (MAO-A)	TT3WG5C	AOFA_HUMAN	Inhibitor	[1]
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Monoamine oxidase type B (MAO-B)	DTT	MAOB	2.65E-02	1.12E-02	0.07
Monoamine oxidase type A (MAO-A)	DTT	MAOA	8.14E-01	0.05	0.1

References

• [1] Inhibition of monoamine oxidase by 8-benzyloxycaffeine analogues. Bioorg Med Chem. 2010 Feb;18(3):1018-28.