Drug Information

Drug General Information
Drug ID
D0J9SO
Former ID
DNC006408
Drug Name
BS 7840
Drug Type
Small molecular drug
Indication Discovery agent Investigative [528130]
Structure
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2D MOL

3D MOL
Formula
C23H25NO
Canonical SMILES
CN(C)CCC1(C2=CC=CC=C2CCC3=C1C4=CC=CC=C4C=C3)O
InChI
1S/C23H25NO/c1-24(2)16-15-23(25)21-10-6-4-8-18(21)12-14-19-13-11-17-7-3-5-9-20(17)22(19)23/h3-11,13,25H,12,14-16H2,1-2H3
InChIKey
IUXDSDVOBHKNSE-UHFFFAOYSA-N
PubChem Compound ID
11964445
Target and Pathway
Target(s) Cytochrome P450 2D6 Target Info Inhibitor [528130]
KEGG Pathway Metabolism of xenobiotics by cytochrome P450
Drug metabolism - cytochrome P450
Serotonergic synapse
Reactome Xenobiotics
WikiPathways Metapathway biotransformation
Tamoxifen metabolism
Oxidation by Cytochrome P450
Vitamin D Receptor Pathway
Aripiprazole Metabolic Pathway
Fatty Acid Omega Oxidation
Codeine and Morphine Metabolism
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 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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