Drug Information

Drug General Information
Drug ID
D0C2JJ
Former ID
DNC006648
Drug Name
[D-4Aph(CO-NH-OCH3)6]degarelix
Indication Discovery agent Investigative [528235]
Structure
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2D MOL

3D MOL
Formula
C83H105ClN18O17
Canonical SMILES
CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N<br />)NC(=O)C(CC2=CC=C(C=C2)NC(=O)NOC)NC(=O)C(CC3=CC=C(C=C3)<br />NC(=O)C4CC(=O)NC(=O)N4)NC(=O)C(CO)NC(=O)C(CC5=CN=CC=C5)<br />NC(=O)C(CC6=CC=C(C=C6)Cl)NC(=O)C(CC7=CC8=CC=CC=C8C=C7)N<br />C(=O)C
InChI
1S/C83H105ClN18O17/c1-46(2)36-61(73(108)92-60(17-10-11-34-87-47(3)4)81(116)102-35-13-18-69(102)80(115)88-48(5)71(85)106)93-75(110)64(39-52-24-31-59(32-25-52)91-83(118)101-119-7)95-77(112)65(40-51-22-29-58(30-23-51)90-72(107)67-43-70(105)100-82(117)99-67)97-79(114)68(45-103)98-78(113)66(42-54-14-12-33-86-44-54)96-76(111)63(38-50-20-27-57(84)28-21-50)94-74(109)62(89-49(6)104)41-53-19-26-55-15-8-9-16-56(55)37-53/h8-9,12,14-16,19-33,37,44,46-48,60-69,87,103H,10-11,13,17-18,34-36,38-43,45H2,1-7H3,(H2,85,106)(H,88,115)(H,89,104)(H,90,107)(H,92,108)(H,93,110)(H,94,109)(H,95,112)(H,96,111)(H,97,114)(H,98,113)(H2,91,101,118)(H2,99,100,105,117)/t48-,60+,61+,62-,63-,64-,65+,66-,67+,68+,69+/m1/s1
InChIKey
GSLYUOBUEBSTPA-BWBLBVTNSA-N
PubChem Compound ID
16155709
Target and Pathway
Target(s) Gonadotropin-releasing hormone receptor Target Info Inhibitor [528235]
KEGG Pathway Neuroactive ligand-receptor interaction
GnRH signaling pathway
NetPath Pathway IL1 Signaling Pathway
IL2 Signaling Pathway
PANTHER Pathway Heterotrimeric G-protein signaling pathway-Gq alpha and Go alpha mediated pathway
Reactome Hormone ligand-binding receptors
G alpha (q) signalling events
WikiPathways Gastrin-CREB signalling pathway via PKC and MAPK
Peptide GPCRs
GPCR ligand binding
GPCR downstream signaling
GPCRs, Other
References
Ref 528235J Med Chem. 2006 Jun 15;49(12):3536-43.Novel analogues of degarelix incorporating hydroxy-, methoxy-, and pegylated-urea moieties at positions 3, 5, 6 and the N-terminus. Part III.
Ref 528235J Med Chem. 2006 Jun 15;49(12):3536-43.Novel analogues of degarelix incorporating hydroxy-, methoxy-, and pegylated-urea moieties at positions 3, 5, 6 and the N-terminus. Part III.

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