Drug Information

Drug General Information
Drug ID
D0X1RZ
Former ID
DNC006647
Drug Name
[D-4Aph(CO-NH-(C2H4O)2-C2H5)6]degarelix
Indication Discovery agent Investigative [528235]
Structure
Download
2D MOL

3D MOL
Formula
C88H115ClN18O18
Canonical SMILES
CCOCCOCCNC(=O)NC1=CC=C(C=C1)CC(C(=O)NC(CC(C)C)C(=O)NC(C<br />CCCNC(C)C)C(=O)N2CCCC2C(=O)NC(C)C(=O)N)NC(=O)C(CC3=CC=C<br />(C=C3)NC(=O)C4CC(=O)NC(=O)N4)NC(=O)C(CO)NC(=O)C(CC5=CN=<br />CC=C5)NC(=O)C(CC6=CC=C(C=C6)Cl)NC(=O)C(CC7=CC8=CC=CC=C8<br />C=C7)NC(=O)C
InChI
1S/C88H115ClN18O18/c1-8-124-39-40-125-38-36-93-87(122)97-64-32-25-57(26-33-64)44-69(80(115)99-66(41-51(2)3)78(113)98-65(18-11-12-35-92-52(4)5)86(121)107-37-14-19-74(107)85(120)94-53(6)76(90)111)101-82(117)70(45-56-23-30-63(31-24-56)96-77(112)72-48-75(110)106-88(123)105-72)103-84(119)73(50-108)104-83(118)71(47-59-15-13-34-91-49-59)102-81(116)68(43-55-21-28-62(89)29-22-55)100-79(114)67(95-54(7)109)46-58-20-27-60-16-9-10-17-61(60)42-58/h9-10,13,15-17,20-34,42,49,51-53,65-74,92,108H,8,11-12,14,18-19,35-41,43-48,50H2,1-7H3,(H2,90,111)(H,94,120)(H,95,109)(H,96,112)(H,98,113)(H,99,115)(H,100,114)(H,101,117)(H,102,116)(H,103,119)(H,104,118)(H2,93,97,122)(H2,105,106,110,123)/t53-,65+,66+,67-,68-,69-,70+,71-,72+,73+,74+/m1/s1
InChIKey
LXDBVFUKTKJYLL-UODKESISSA-N
PubChem Compound ID
16156573
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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