Drug Information

Drug General Information
Drug ID
D00OLX
Former ID
DNC010360
Drug Name
8-(3-Methylbenzyloxy)caffeine
Drug Type
Small molecular drug
Indication Discovery agent Investigative [530647]
Structure
Download
2D MOL

3D MOL
Formula
C16H18N4O3
Canonical SMILES
CC1=CC(=CC=C1)COC2=NC3=C(N2C)C(=O)N(C(=O)N3C)C
InChI
1S/C16H18N4O3/c1-10-6-5-7-11(8-10)9-23-15-17-13-12(18(15)2)14(21)20(4)16(22)19(13)3/h5-8H,9H2,1-4H3
InChIKey
AFSVTGXZVYXITM-UHFFFAOYSA-N
PubChem Compound ID
46232855
Target and Pathway
Target(s) Amine oxidase [flavin-containing] B Target Info Inhibitor [530647]
Amine oxidase [flavin-containing] A Target Info Inhibitor [530647]
BioCyc Pathway Superpathway of tryptophan utilization
Tryptophan degradation via tryptamine
Dopamine degradation
Putrescine degradation III
Noradrenaline and adrenaline degradationPWY66-401:Superpathway of tryptophan utilization
Noradrenaline and adrenaline degradation
Serotonin degradation
Superpathway of melatonin degradation
Melatonin degradation II
KEGG Pathway Glycine, serine and threonine metabolism
Arginine and proline metabolism
Histidine metabolism
Tyrosine metabolism
Phenylalanine metabolism
Tryptophan metabolism
Drug metabolism - cytochrome P450
Metabolic pathways
Serotonergic synapse
Dopaminergic synapse
Cocaine addiction
Amphetamine addiction
Alcoholismhsa00260:Glycine, serine and threonine metabolism
Alcoholism
NetPath Pathway IL4 Signaling Pathway
PANTHER Pathway Adrenaline and noradrenaline biosynthesis
5-Hydroxytryptamine degredation
Dopamine receptor mediated signaling pathwayP00001:Adrenaline and noradrenaline biosynthesis
Dopamine receptor mediated signaling pathway
Pathway Interaction Database Alpha-synuclein signaling
PathWhiz Pathway Histidine Metabolism
Tyrosine Metabolism
Glycine and Serine Metabolism
Reactome Norepinephrine Neurotransmitter Release Cycle
WikiPathways Tryptophan metabolism
Dopamine metabolism
Phase 1 - Functionalization of compoundsWP706:SIDS Susceptibility Pathways
Biogenic Amine Synthesis
Oxidative Stress
Phase 1 - Functionalization of compounds
Neurotransmitter Release Cycle
Neurotransmitter Clearance In The Synaptic Cleft
Serotonin Transporter Activity
References
Ref 530647Bioorg Med Chem. 2010 Feb;18(3):1018-28. Epub 2010 Jan 6.Inhibition of monoamine oxidase by 8-benzyloxycaffeine analogues.
Ref 530647Bioorg Med Chem. 2010 Feb;18(3):1018-28. Epub 2010 Jan 6.Inhibition of monoamine oxidase by 8-benzyloxycaffeine analogues.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.