Drug Information

Drug General Information
Drug ID
D08YCE
Former ID
DNC010356
Drug Name
8-(3-Chlorobenzyloxy)caffeine
Drug Type
Small molecular drug
Indication Discovery agent Investigative [530647]
Structure
Download
2D MOL

3D MOL
Formula
C15H15ClN4O3
Canonical SMILES
CN1C2=C(N=C1OCC3=CC(=CC=C3)Cl)N(C(=O)N(C2=O)C)C
InChI
1S/C15H15ClN4O3/c1-18-11-12(19(2)15(22)20(3)13(11)21)17-14(18)23-8-9-5-4-6-10(16)7-9/h4-7H,8H2,1-3H3
InChIKey
XCVMGVIPMZLFEU-UHFFFAOYSA-N
PubChem Compound ID
46232851
Target and Pathway
Target(s) Amine oxidase [flavin-containing] A Target Info Inhibitor [530647]
Amine oxidase [flavin-containing] B Target Info Inhibitor [530647]
BioCyc Pathway Superpathway of tryptophan utilization
Dopamine degradation
Putrescine degradation III
Noradrenaline and adrenaline degradation
Serotonin degradation
Superpathway of melatonin degradation
Melatonin degradation IIPWY66-401:Superpathway of tryptophan utilization
Tryptophan degradation via tryptamine
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 SIDS Susceptibility Pathways
Biogenic Amine Synthesis
Oxidative Stress
Dopamine metabolism
Phase 1 - Functionalization of compounds
Neurotransmitter Release Cycle
Neurotransmitter Clearance In The Synaptic Cleft
Serotonin Transporter ActivityWP465:Tryptophan metabolism
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.

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