Drug Information

Drug General Information
Drug ID
D07XFF
Former ID
DNC006653
Drug Name
[4Aph(CO-NH-OH)5]degarelix
Indication Discovery agent Investigative [528235]
Structure
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2D MOL

3D MOL
Formula
C78H100ClN17O15
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)NO)NC(=O)C(CO)NC(=O)C(CC4=CN=CC=C4)NC(=O)C(CC5=CC=C<br />(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C
InChI
1S/C78H100ClN17O15/c1-44(2)35-59(68(100)88-58(16-9-10-33-83-45(3)4)76(108)96-34-12-17-66(96)75(107)84-46(5)67(80)99)89-70(102)62(38-49-21-28-56(29-22-49)86-77(81)109)91-72(104)63(39-50-23-30-57(31-24-50)87-78(110)95-111)93-74(106)65(43-97)94-73(105)64(41-52-13-11-32-82-42-52)92-71(103)61(37-48-19-26-55(79)27-20-48)90-69(101)60(85-47(6)98)40-51-18-25-53-14-7-8-15-54(53)36-51/h7-8,11,13-15,18-32,36,42,44-46,58-66,83,97,111H,9-10,12,16-17,33-35,37-41,43H2,1-6H3,(H2,80,99)(H,84,107)(H,85,98)(H,88,100)(H,89,102)(H,90,101)(H,91,104)(H,92,103)(H,93,106)(H,94,105)(H3,81,86,109)(H2,87,95,110)/t46-,58+,59+,60-,61-,62-,63+,64-,65+,66+/m1/s1
InChIKey
WHBXYDIDMRDUDF-ZVSGBDDQSA-N
PubChem Compound ID
16156634
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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