Drug Information
| Drug General Information | |||||
|---|---|---|---|---|---|
| Drug ID |
D0C4XQ
|
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| Former ID |
DNC006404
|
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| Drug Name |
GB-12819
|
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| Drug Type |
Small molecular drug
|
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| Indication | Discovery agent | Investigative | [528130] | ||
| Structure |
|
Download2D 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
|
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| 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
|
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| InChIKey |
VMIZSAUBUHOYHI-UHFFFAOYSA-N
|
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| PubChem Compound ID | |||||
| Target and Pathway | |||||
| Target(s) | Cytochrome P450 2D6 | Target Info | Inhibitor | [528130] | |
| Sodium-dependent dopamine transporter | Target Info | Inhibitor | [526396] | ||
| Pathway Interaction Database | Alpha-synuclein signaling | ||||
| 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 526396 | Bioorg 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 528130 | J 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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