Drug Information

Drug General Information
Drug ID
D05UTO
Former ID
DNC006656
Drug Name
[D-Dap(CO-NH-OH)3]degarelix
Indication Discovery agent Investigative [528235]
Structure
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2D MOL

3D MOL
Formula
C78H102ClN19O18
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(CNC(=O)NO)NC(=O<br />)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)<br />C
InChI
1S/C78H102ClN19O18/c1-41(2)32-55(67(104)88-54(14-9-10-30-82-42(3)4)75(112)98-31-11-15-63(98)74(111)84-43(5)65(80)102)89-69(106)57(35-47-21-28-53(29-22-47)87-76(81)113)91-70(107)58(36-46-19-26-52(27-20-46)86-66(103)60-38-64(101)96-78(115)95-60)92-73(110)62(40-99)94-72(109)61(39-83-77(114)97-116)93-71(108)59(34-45-17-24-51(79)25-18-45)90-68(105)56(85-44(6)100)37-48-16-23-49-12-7-8-13-50(49)33-48/h7-8,12-13,16-29,33,41-43,54-63,82,99,116H,9-11,14-15,30-32,34-40H2,1-6H3,(H2,80,102)(H,84,111)(H,85,100)(H,86,103)(H,88,104)(H,89,106)(H,90,105)(H,91,107)(H,92,110)(H,93,108)(H,94,109)(H3,81,87,113)(H2,83,97,114)(H2,95,96,101,115)/t43-,54+,55+,56-,57-,58+,59-,60+,61-,62+,63+/m1/s1
InChIKey
QJTXGVWJYSNZTE-PTPJWVMESA-N
PubChem Compound ID
16155218
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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