Drug Information

Drug General Information
Drug ID
D00WLO
Former ID
DNC004324
Drug Name
GBR-12909
Drug Type
Small molecular drug
Indication Discovery agent Phase 1 [521723]
Structure
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2D MOL

3D MOL
Formula
C28H34Cl2F2N2O
Canonical SMILES
C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C<br />4)F.Cl.Cl
InChI
1S/C28H32F2N2O.2ClH/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;;/h1-3,5-6,8-15,28H,4,7,16-22H2;2*1H
InChIKey
MIBSKSYCRFWIRU-UHFFFAOYSA-N
PubChem Compound ID
104920
Target and Pathway
Target(s) Adenosine A3 receptor Target Info Inhibitor [527823]
Mu-type opioid receptor Target Info Inhibitor [526156]
KEGG Pathway Neuroactive ligand-receptor interaction
Estrogen signaling pathway
Morphine addiction
NetPath Pathway TCR Signaling Pathway
PANTHER Pathway Heterotrimeric G-protein signaling pathway-Gi alpha and Gs alpha mediated pathway
Heterotrimeric G-protein signaling pathway-Gq alpha and Go alpha mediated pathway
Enkephalin release
Pathway Interaction Database IL4-mediated signaling events
Reactome Adenosine P1 receptors
G alpha (i) signalling eventsR-HSA-375276:Peptide ligand-binding receptors
G alpha (i) signalling events
WikiPathways Nucleotide GPCRs
GPCRs, Class A Rhodopsin-like
GPCRs, OtherWP69:TCR Signaling Pathway
Peptide GPCRs
Opioid Signalling
GPCR ligand binding
GPCR downstream signaling
References
Ref 521723ClinicalTrials.gov (NCT00218049) Interaction Between Vanoxerine (GBR 12909) and Cocaine in Cocaine Dependent Individuals. U.S. National Institutes of Health.
Ref 526156J Med Chem. 2001 Oct 11;44(21):3391-401.From hit to lead. Analyzing structure-profile relationships.
Ref 527823J Med Chem. 2005 Nov 3;48(22):6887-96.2-n-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine and analogues as A2A adenosine receptor antagonists. Design, synthesis, and pharmacological characterization.

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