Drug Information

Drug General Information
Drug ID
D04PPP
Former ID
DNC006047
Drug Name
MCL-139
Drug Type
Small molecular drug
Indication Discovery agent Investigative [527951]
Structure
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2D MOL

3D MOL
Formula
C46H60N2O4
Canonical SMILES
C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)OC(=O)CCC(=O)OC5=CC6=C<br />(CC7C8C6(CCCC8)CCN7CC9CCC9)C=C5)CC1CCC1
InChI
1S/C46H60N2O4/c49-43(51-35-15-13-33-25-41-37-11-1-3-19-45(37,39(33)27-35)21-23-47(41)29-31-7-5-8-31)17-18-44(50)52-36-16-14-34-26-42-38-12-2-4-20-46(38,40(34)28-36)22-24-48(42)30-32-9-6-10-32/h13-16,27-28,31-32,37-38,41-42H,1-12,17-26,29-30H2/t37?,38?,41-,42-,45-,46-/m1/s1
InChIKey
XZOSATCOBKLHCF-JNDXSTKLSA-N
PubChem Compound ID
44406697
Target and Pathway
Target(s) Mu-type opioid receptor Target Info Inhibitor [527951]
Kappa-type opioid receptor Target Info Inhibitor [527951]
Delta-type opioid receptor Target Info Inhibitor [527951]
KEGG Pathway Neuroactive ligand-receptor interaction
Estrogen signaling pathway
Morphine addictionhsa04080:Neuroactive ligand-receptor interactionhsa04022:cGMP-PKG signaling pathway
Sphingolipid signaling pathway
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 releaseP00026: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
Enkephalin release
Opioid proenkephalin pathway
Opioid proopiomelanocortin 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 TCR Signaling Pathway
GPCRs, Class A Rhodopsin-like
Peptide GPCRs
Opioid Signalling
GPCR ligand binding
GPCR downstream signalingWP455:GPCRs, Class A Rhodopsin-like
GPCR downstream signaling
References
Ref 527951J Med Chem. 2006 Jan 12;49(1):256-62.Synthesis and preliminary in vitro investigation of bivalent ligands containing homo- and heterodimeric pharmacophores at mu, delta, and kappa opioid receptors.
Ref 527951J Med Chem. 2006 Jan 12;49(1):256-62.Synthesis and preliminary in vitro investigation of bivalent ligands containing homo- and heterodimeric pharmacophores at mu, delta, and kappa opioid receptors.

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