Drug General Information
Drug ID
D0C4XQ
Former ID
DNC006404
Drug Name
GB-12819
Drug Type
Small molecular drug
Indication Discovery agent Investigative [528130]
Structure
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2D MOL

3D MOL

Formula
C29H33F2NO
Canonical SMILES
C1CN(CCC1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C<br />4)F
InChI
1S/C29H33F2NO/c30-27-13-9-25(10-14-27)29(26-11-15-28(31)16-12-26)33-22-21-32-19-17-24(18-20-32)8-4-7-23-5-2-1-3-6-23/h1-3,5-6,9-16,24,29H,4,7-8,17-22H2
InChIKey
VMIZSAUBUHOYHI-UHFFFAOYSA-N
PubChem Compound ID
Target and Pathway
Target(s) Cytochrome P450 2D6 Target Info Inhibitor [528130]
Sodium-dependent dopamine transporter Target Info Inhibitor [526396]
KEGG Pathway Metabolism of xenobiotics by cytochrome P450
Drug metabolism - cytochrome P450
Serotonergic synapsehsa04728:Dopaminergic synapse
Parkinson's disease
Cocaine addiction
Amphetamine addiction
Alcoholism
PANTHER Pathway Adrenaline and noradrenaline biosynthesis
Parkinson disease
Dopamine receptor mediated signaling pathway
Pathway Interaction Database Alpha-synuclein signaling
Reactome XenobioticsR-HSA-442660:Na+/Cl- dependent neurotransmitter transporters
WikiPathways Metapathway biotransformation
Tamoxifen metabolism
Oxidation by Cytochrome P450
Vitamin D Receptor Pathway
Aripiprazole Metabolic Pathway
Fatty Acid Omega Oxidation
Codeine and Morphine MetabolismWP727:Monoamine Transport
NRF2 pathway
Dopaminergic Neurogenesis
Parkinsons Disease Pathway
Transport of glucose and other sugars, bile salts and organic acids, metal ions and amine compounds
Neurotransmitter Clearance In The Synaptic Cleft
References
Ref 528130J Med Chem. 2006 Apr 20;49(8):2417-30.Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking.
Ref 526396Bioorg Med Chem Lett. 2002 Sep 2;12(17):2387-90.Synthesis and dopamine transporter binding affinities of 3alpha-benzyl-8-(diarylmethoxyethyl)-8-azabicyclo[3.2.1]octanes.
Ref 528130J Med Chem. 2006 Apr 20;49(8):2417-30.Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking.

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