Drug Information

Drug General Information
Drug ID
D09UXO
Former ID
DNC006654
Drug Name
[D-Dab(CO-NH-OCH3)3]degarelix
Indication Discovery agent Investigative [528235]
Structure
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2D MOL

3D MOL
Formula
C80H106ClN19O18
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)N)NC(=O)C(CC3=CC=C(C=C3)NC<br />(=O)C4CC(=O)NC(=O)N4)NC(=O)C(CO)NC(=O)C(CCNC(=O)NOC)NC(<br />=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=<br />O)C
InChI
1S/C80H106ClN19O18/c1-43(2)35-58(70(107)91-57(15-10-11-32-84-44(3)4)77(114)100-34-12-16-65(100)76(113)86-45(5)67(82)104)92-73(110)61(38-49-22-29-55(30-23-49)89-78(83)115)94-74(111)62(39-48-20-27-54(28-21-48)88-69(106)63-41-66(103)98-80(117)97-63)95-75(112)64(42-101)96-68(105)56(31-33-85-79(116)99-118-7)90-72(109)60(37-47-18-25-53(81)26-19-47)93-71(108)59(87-46(6)102)40-50-17-24-51-13-8-9-14-52(51)36-50/h8-9,13-14,17-30,36,43-45,56-65,84,101H,10-12,15-16,31-35,37-42H2,1-7H3,(H2,82,104)(H,86,113)(H,87,102)(H,88,106)(H,90,109)(H,91,107)(H,92,110)(H,93,108)(H,94,111)(H,95,112)(H,96,105)(H3,83,89,115)(H2,85,99,116)(H2,97,98,103,117)/t45-,56-,57+,58+,59-,60-,61-,62+,63+,64+,65+/m1/s1
InChIKey
DBLYRXMPBSXJDM-GOZSSGHVSA-N
PubChem Compound ID
16155098
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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