Drug Information

Drug General Information
Drug ID
D0L8WJ
Former ID
DNC006649
Drug Name
[D-4Aph(CO-NH-OH)6]degarelix
Indication Discovery agent Investigative [528235]
Structure
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2D MOL

3D MOL
Formula
C82H103ClN18O17
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)NO)NC(=O)C(CC3=CC=C(C=C3)N<br />C(=O)C4CC(=O)NC(=O)N4)NC(=O)C(CO)NC(=O)C(CC5=CN=CC=C5)N<br />C(=O)C(CC6=CC=C(C=C6)Cl)NC(=O)C(CC7=CC8=CC=CC=C8C=C7)NC<br />(=O)C
InChI
1S/C82H103ClN18O17/c1-45(2)35-60(72(107)91-59(16-9-10-33-86-46(3)4)80(115)101-34-12-17-68(101)79(114)87-47(5)70(84)105)92-74(109)63(38-51-23-30-58(31-24-51)90-82(117)100-118)94-76(111)64(39-50-21-28-57(29-22-50)89-71(106)66-42-69(104)99-81(116)98-66)96-78(113)67(44-102)97-77(112)65(41-53-13-11-32-85-43-53)95-75(110)62(37-49-19-26-56(83)27-20-49)93-73(108)61(88-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,86,102,118H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,87,114)(H,88,103)(H,89,106)(H,91,107)(H,92,109)(H,93,108)(H,94,111)(H,95,110)(H,96,113)(H,97,112)(H2,90,100,117)(H2,98,99,104,116)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+/m1/s1
InChIKey
ZYLCANLEJMKHHC-XYAYPHGZSA-N
PubChem Compound ID
16156699
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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