Details of the Drug

General Information of Drug (ID: DMLY46X)

• Drug Name: 8-(3-Methoxybenzyloxy)caffeine
• Synonyms: 8-(3-Methoxybenzyloxy)caffeine; CHEMBL602880; AC1LCY7O; Oprea1_481626; MLS000038017; MolPort-002-545-851; ZINC497710; HMS2326N19; BDBM50306702; AKOS030507253; MCULE-4574508539; NCGC00020867-02; NCGC00020867-01; SMR000039153; 8-[(3-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione; 8-((3-methoxybenzyl)oxy)-1,3,7-trimethyl-1H-purine-2,6(3H,7H)-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); 330.34
  Logarithm of the Partition Coefficient (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C16H18N4O4
  IUPAC Name: 8-[(3-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
  Canonical SMILES: CN1C2=C(N=C1OCC3=CC(=CC=C3)OC)N(C(=O)N(C2=O)C)C
  InChI: InChI=1S/C16H18N4O4/c1-18-12-13(19(2)16(22)20(3)14(12)21)17-15(18)24-9-10-6-5-7-11(8-10)23-4/h5-8H,9H2,1-4H3
  InChIKey: SDEMBXFOALFRQD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 658198
  TTD ID: D0B6MV

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.