Drug Information

Drug General Information
Drug ID
D0Q5AJ
Former ID
DNC010595
Drug Name
MCL-154
Drug Type
Small molecular drug
Indication Discovery agent Investigative [1]
Structure
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2D MOL

3D MOL
Formula
C52H76N2O2
Canonical SMILES
C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)OCCCCCCCCCCOC5=CC6=C(C<br />C7C8C6(CCCC8)CCN7CC9CCC9)C=C5)CC1CCC1
InChI
1S/C52H76N2O2/c1(3-5-11-31-55-43-23-21-41-33-49-45-19-7-9-25-51(45,47(41)35-43)27-29-53(49)37-39-15-13-16-39)2-4-6-12-32-56-44-24-22-42-34-50-46-20-8-10-26-52(46,48(42)36-44)28-30-54(50)38-40-17-14-18-40/h21-24,35-36,39-40,45-46,49-50H,1-20,25-34,37-38H2/t45-,46-,49+,50+,51+,52+/m0/s1
InChIKey
NDMWWBDABLNMKI-YMWIEQFASA-N
PubChem Compound ID
44365804
Target and Pathway
Target(s) Delta-type opioid receptor Target Info Inhibitor [1]
Kappa-type opioid receptor Target Info Inhibitor [1]
Mu-type opioid receptor Target Info Inhibitor [1]
KEGG Pathway cGMP-PKG signaling pathway
Sphingolipid signaling pathway
Neuroactive ligand-receptor interactionhsa04080:Neuroactive ligand-receptor interactionhsa04080: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 (i) signalling eventsR-HSA-375276:Peptide ligand-binding receptors
G alpha (i) signalling events
WikiPathways GPCRs, Class A Rhodopsin-like
Peptide GPCRs
GPCR ligand binding
GPCR downstream signalingWP455:GPCRs, Class A Rhodopsin-like
GPCR downstream signalingWP69:TCR Signaling Pathway
Opioid Signalling
GPCR downstream signaling
References
REF 1Bioorg Med Chem Lett. 2010 Mar 1;20(5):1507-9. Epub 2010 Jan 25.Effect of linker substitution on the binding of butorphan univalent and bivalent ligands to opioid receptors.

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