Drug Information

Drug General Information
Drug ID
D03SAV
Former ID
DNC004906
Drug Name
ICI-199441
Drug Type
Small molecular drug
Indication Discovery agent Investigative [534134]
Structure
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2D MOL

3D MOL
Formula
C21H25Cl3N2O
Canonical SMILES
CN(C(CN1CCCC1)C2=CC=CC=C2)C(=O)CC3=CC(=C(C=C3)Cl)Cl
InChI
1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3
InChIKey
AEJOEPSMZCEYJN-UHFFFAOYSA-N
PubChem Compound ID
3082717
Target and Pathway
Target(s) Urotensin II receptor Target Info Inhibitor [529514]
Delta-type opioid receptor Target Info Inhibitor [527541]
Kappa-type opioid receptor Target Info Inhibitor [534134]
Cytochrome P450 2D6 Target Info Inhibitor [527541]
Mu-type opioid receptor Target Info Inhibitor [533877]
KEGG Pathway Neuroactive ligand-receptor interactionhsa04022:cGMP-PKG signaling pathway
Sphingolipid signaling pathway
Neuroactive ligand-receptor interactionhsa04080:Neuroactive ligand-receptor interactionhsa00980:Metabolism of xenobiotics by cytochrome P450
Drug metabolism - cytochrome P450
Serotonergic synapsehsa04080: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
Opioid proenkephalin pathway
Opioid proopiomelanocortin pathwayP00026:Heterotrimeric G-protein signaling pathway-Gi alpha and Gs alpha mediated pathway
Opioid prodynorphin pathwayP00026:Heterotrimeric G-protein signaling pathway-Gi alpha and Gs alpha mediated pathway
Pathway Interaction Database IL4-mediated signaling events
Reactome Peptide ligand-binding receptors
G alpha (q) signalling eventsR-HSA-375276:Peptide ligand-binding receptors
G alpha (i) signalling eventsR-HSA-375276:Peptide ligand-binding receptors
G alpha (i) signalling eventsR-HSA-211981:XenobioticsR-HSA-375276:Peptide ligand-binding receptors
G alpha (i) signalling events
WikiPathways Gastrin-CREB signalling pathway via PKC and MAPK
GPCR ligand binding
GPCR downstream signaling
GPCRs, OtherWP455:GPCRs, Class A Rhodopsin-like
Peptide GPCRs
GPCR downstream signalingWP455:GPCRs, Class A Rhodopsin-like
GPCR downstream signalingWP702:Metapathway biotransformation
Tamoxifen metabolism
Oxidation by Cytochrome P450
Vitamin D Receptor Pathway
Aripiprazole Metabolic Pathway
Fatty Acid Omega Oxidation
Codeine and Morphine MetabolismWP69:TCR Signaling Pathway
GPCRs, Class A Rhodopsin-like
Opioid Signalling
References
Ref 534134J Med Chem. 1996 Apr 12;39(8):1729-35.Arylacetamide-derived fluorescent probes: synthesis, biological evaluation, and direct fluorescent labeling of kappa opioid receptors in mouse microglial cells.
Ref 527541Bioorg Med Chem Lett. 2005 May 16;15(10):2647-52.Arylacetamide kappa opioid receptor agonists with reduced cytochrome P450 2D6 inhibitory activity.
Ref 529514Bioorg Med Chem Lett. 2008 Jul 1;18(13):3716-9. Epub 2008 May 20.Potent and selective small-molecule human urotensin-II antagonists with improved pharmacokinetic profiles.
Ref 533877J Med Chem. 1994 Sep 2;37(18):2856-64.Isothiocyanate-substituted kappa-selective opioid receptor ligands derived from N-methyl-N-[(1S)-1-phenyl-2-(1-pyrrolidinyl)ethyl] phenylacetamide.
Ref 534134J Med Chem. 1996 Apr 12;39(8):1729-35.Arylacetamide-derived fluorescent probes: synthesis, biological evaluation, and direct fluorescent labeling of kappa opioid receptors in mouse microglial cells.

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