Drug Information

Drug General Information
Drug ID
D0AU4C
Former ID
DNC005519
Drug Name
AEKKDEGPYRMEHFRWGSPPKD
Indication Discovery agent Investigative [527529]
Structure
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2D MOL

3D MOL
Formula
C118H174N34O35S
Canonical SMILES
CC(C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC<br />(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC<br />2=CC=C(C=C2)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)NC(C<br />CC(=O)O)C(=O)NC(CC3=CNC=N3)C(=O)NC(CC4=CC=CC=C4)C(=O)NC<br />(CCCN=C(N)N)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NCC(=O)NC(C<br/>O)C(=O)N7CCCC7C(=O)N8CCCC8C(=O)NC(CCCCN)C(=O)NC(CC(=O)O<br />)C(=O)O)N
InChI
1S/C118H174N34O35S/c1-63(122)97(167)135-77(36-39-93(159)160)105(175)137-71(23-8-11-42-119)100(170)136-72(24-9-12-43-120)102(172)147-84(55-95(163)164)111(181)140-76(35-38-92(157)158)98(168)132-60-91(156)150-47-16-28-87(150)112(182)148-81(52-65-31-33-68(154)34-32-65)109(179)138-74(26-14-45-128-117(123)124)101(171)142-79(41-50-188-2)107(177)141-78(37-40-94(161)162)106(176)146-83(54-67-58-127-62-133-67)110(180)144-80(51-64-19-4-3-5-20-64)108(178)139-75(27-15-46-129-118(125)126)103(173)145-82(53-66-57-130-70-22-7-6-21-69(66)70)99(169)131-59-90(155)134-86(61-153)114(184)152-49-18-30-89(152)115(185)151-48-17-29-88(151)113(183)143-73(25-10-13-44-121)104(174)149-85(116(186)187)56-96(165)166/h3-7,19-22,31-34,57-58,62-63,71-89,130,153-154H,8-18,23-30,35-56,59-61,119-122H2,1-2H3,(H,127,133)(H,131,169)(H,132,168)(H,134,155)(H,135,167)(H,136,170)(H,137,175)(H,138,179)(H,139,178)(H,140,181)(H,141,177)(H,142,171)(H,143,183)(H,144,180)(H,145,173)(H,146,176)(H,147,172)(H,148,182)(H,149,174)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,186,187)(H4,123,124,128)(H4,125,126,129)/t63-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-/m0/s1
InChIKey
XLLJFSCSXTYVTN-UPWOUFKKSA-N
PubChem Compound ID
44400284
Target and Pathway
Target(s) Melanocortin receptor Target Info Inhibitor [527529]
Melanocortin-3 receptor Target Info Inhibitor [527529]
Melanocortin-4 receptor Target Info Inhibitor [527529]
Melanocyte stimulating hormone receptor Target Info Inhibitor [527529]
KEGG Pathway Neuroactive ligand-receptor interactionhsa04080:Neuroactive ligand-receptor interactionhsa04080:Neuroactive ligand-receptor interaction
Melanogenesis
Pathway Interaction Database Syndecan-3-mediated signaling events
Reactome Peptide ligand-binding receptors
G alpha (s) signalling eventsR-HSA-375276:Peptide ligand-binding receptors
G alpha (s) signalling events
WikiPathways GPCRs, Class A Rhodopsin-like
Peptide GPCRs
GPCR ligand binding
GPCR downstream signalingWP455:GPCRs, Class A Rhodopsin-like
GPCR downstream signaling
References
Ref 527529J Med Chem. 2005 May 5;48(9):3095-8.Discovery of a beta-MSH-derived MC-4R selective agonist.
Ref 527529J Med Chem. 2005 May 5;48(9):3095-8.Discovery of a beta-MSH-derived MC-4R selective agonist.

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