Drug Information

Drug General Information
Drug ID
D0R9JG
Former ID
DNC006655
Drug Name
[D-Dab(CO-NH-OH)3]degarelix
Indication Discovery agent Investigative [528235]
Structure
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2D MOL

3D MOL
Formula
C79H104ClN19O18
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)NO)NC(=<br />O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O<br />)C
InChI
1S/C79H104ClN19O18/c1-42(2)34-57(69(106)90-56(14-9-10-31-83-43(3)4)76(113)99-33-11-15-64(99)75(112)85-44(5)66(81)103)91-72(109)60(37-48-21-28-54(29-22-48)88-77(82)114)93-73(110)61(38-47-19-26-53(27-20-47)87-68(105)62-40-65(102)97-79(116)96-62)94-74(111)63(41-100)95-67(104)55(30-32-84-78(115)98-117)89-71(108)59(36-46-17-24-52(80)25-18-46)92-70(107)58(86-45(6)101)39-49-16-23-50-12-7-8-13-51(50)35-49/h7-8,12-13,16-29,35,42-44,55-64,83,100,117H,9-11,14-15,30-34,36-41H2,1-6H3,(H2,81,103)(H,85,112)(H,86,101)(H,87,105)(H,89,108)(H,90,106)(H,91,109)(H,92,107)(H,93,110)(H,94,111)(H,95,104)(H3,82,88,114)(H2,84,98,115)(H2,96,97,102,116)/t44-,55-,56+,57+,58-,59-,60-,61+,62+,63+,64+/m1/s1
InChIKey
GJGANCMMPWJOQC-UFLOVSMNSA-N
PubChem Compound ID
16155654
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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