Drug Information

Drug General Information
Drug ID
D0D3YN
Former ID
DNC004869
Drug Name
OCTOCLOTHEPIN
Drug Type
Small molecular drug
Indication Discovery agent Investigative [531171]
Structure
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2D MOL

3D MOL
Formula
C19H21ClN2S
Canonical SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3
InChIKey
XRYLGRGAWQSVQW-UHFFFAOYSA-N
PubChem Compound ID
1238
Target and Pathway
Target(s) 5-hydroxytryptamine 2C receptor Target Info Inhibitor [531171]
Histamine H1 receptor Target Info Inhibitor [531171]
Alpha-1B adrenergic receptor Target Info Inhibitor [531171]
Alpha-1D adrenergic receptor Target Info Inhibitor [531171]
D(2) dopamine receptor Target Info Inhibitor [531171]
Alpha-1A adrenergic receptor Target Info Inhibitor [531171]
5-hydroxytryptamine 6 receptor Target Info Inhibitor [527474]
KEGG Pathway Calcium signaling pathway
Neuroactive ligand-receptor interaction
Gap junction
Serotonergic synapse
Inflammatory mediator regulation of TRP channelshsa04020:Calcium signaling pathway
cGMP-PKG signaling pathway
Adrenergic signaling in cardiomyocytes
Vascular smooth muscle contraction
Salivary secretionhsa04020:Calcium signaling pathway
Salivary secretionhsa04015:Rap1 signaling pathway
cAMP signaling pathway
Dopaminergic synapse
Parkinson's disease
Cocaine addiction
Alcoholismhsa04020:Calcium signaling pathway
AMPK signaling pathway
NetPath Pathway IL2 Signaling PathwayNetPath_14:IL2 Signaling Pathway
PANTHER Pathway 5HT2 type receptor mediated signaling pathwayP04385:Histamine H1 receptor mediated signaling pathwayP00002:Alpha adrenergic receptor signaling pathwayP00026:Heterotrimeric G-protein signaling pathway-Gi alpha and Gs alpha mediated pathway
Heterotrimeric G-protein signaling pathway-Gq alpha and Go alpha mediated pathway
Dopamine receptor mediated signaling pathway
Nicotine pharmacodynamics pathwayP00002:Alpha adrenergic receptor signaling pathwayP00026:Heterotrimeric G-protein signaling pathway-Gi alpha and Gs alpha mediated pathway
Pathway Interaction Database LPA receptor mediated events
PathWhiz Pathway Excitatory Neural Signalling Through 5-HTR 6 and Serotonin
Reactome Serotonin receptors
G alpha (q) signalling eventsR-HSA-390650:Histamine receptors
G alpha (q) signalling eventsR-HSA-390696:Adrenoceptors
G alpha (q) signalling events
G alpha (12/13) signalling eventsR-HSA-390696:Adrenoceptors
G alpha (12/13) signalling eventsR-HSA-390651:Dopamine receptors
G alpha (i) signalling eventsR-HSA-390696:Adrenoceptors
G alpha (12/13) signalling eventsR-HSA-390666:Serotonin receptors
G alpha (s) signalling events
WikiPathways Serotonin Receptor 2 and ELK-SRF/GATA4 signaling
Monoamine GPCRs
GPCRs, Class A Rhodopsin-like
Gastrin-CREB signalling pathway via PKC and MAPK
GPCR ligand binding
GPCR downstream signalingWP58:Monoamine GPCRs
IL-4 Signaling Pathway
Calcium Regulation in the Cardiac Cell
Vitamin D Receptor Pathway
GPCR downstream signaling
AMPK SignalingWP58:Monoamine GPCRs
GPCRs, OtherWP666:Hypothetical Network for Drug Addiction
Genes and (Common) Pathways Underlying Drug Addiction
Nicotine Activity on Dopaminergic NeuronsWP58:Monoamine GPCRs
Endothelin Pathways
AMPK SignalingWP734:Serotonin Receptor 4/6/7 and NR3C Signaling
References
Ref 531171J Med Chem. 2010 Oct 14;53(19):7021-34.Exploring the neuroleptic substituent in octoclothepin: potential ligands for positron emission tomography with subnanomolar affinity for |A(1)-adrenoceptors.
Ref 527474J Med Chem. 2005 Mar 24;48(6):1781-95.Medicinal chemistry driven approaches toward novel and selective serotonin 5-HT6 receptor ligands.
Ref 531171J Med Chem. 2010 Oct 14;53(19):7021-34.Exploring the neuroleptic substituent in octoclothepin: potential ligands for positron emission tomography with subnanomolar affinity for |A(1)-adrenoceptors.

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