Drug Information

Drug General Information
Drug ID
D0K8AP
Former ID
DNC006651
Drug Name
[4Aph(CO-NH-(C2H4O)2-C2H5)5]degarelix
Indication Discovery agent Investigative [528235]
Structure
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2D MOL

3D MOL
Formula
C84H112ClN17O16
Canonical SMILES
CCOCCOCCNC(=O)NC1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=C(C=C2)NC<br />(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(C)C)C(=O)N3CCCC3C(=<br />O)NC(C)C(=O)N)NC(=O)C(CO)NC(=O)C(CC4=CN=CC=C4)NC(=O)C(C<br />C5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C
InChI
1S/C84H112ClN17O16/c1-8-117-39-40-118-38-36-90-84(116)94-63-32-25-56(26-33-63)45-69(78(110)98-68(44-55-23-30-62(31-24-55)93-83(87)115)76(108)96-65(41-50(2)3)74(106)95-64(18-11-12-35-89-51(4)5)82(114)102-37-14-19-72(102)81(113)91-52(6)73(86)105)100-80(112)71(49-103)101-79(111)70(47-58-15-13-34-88-48-58)99-77(109)67(43-54-21-28-61(85)29-22-54)97-75(107)66(92-53(7)104)46-57-20-27-59-16-9-10-17-60(59)42-57/h9-10,13,15-17,20-34,42,48,50-52,64-72,89,103H,8,11-12,14,18-19,35-41,43-47,49H2,1-7H3,(H2,86,105)(H,91,113)(H,92,104)(H,95,106)(H,96,108)(H,97,107)(H,98,110)(H,99,109)(H,100,112)(H,101,111)(H3,87,93,115)(H2,90,94,116)/t52-,64+,65+,66-,67-,68-,69+,70-,71+,72+/m1/s1
InChIKey
RTPDWFYCUSPDLA-CEUPRWEVSA-N
PubChem Compound ID
16202050
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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