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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL602880
TTD ID
D0B6MV
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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]
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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
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References

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