Drug Information

Drug General Information
Drug ID
D0B6LL
Former ID
DNC006652
Drug Name
[4Aph(CO-NH-OCH3)5]degarelix
Indication Discovery agent Investigative [528235]
Structure
Download
2D MOL

3D MOL
Formula
C79H102ClN17O15
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)NOC)NC(=O)C(CO)NC(=O)C(CC4=CN=CC=C4)NC(=O)C(CC5=CC=<br />C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C
InChI
1S/C79H102ClN17O15/c1-45(2)36-60(69(101)89-59(17-10-11-34-84-46(3)4)77(109)97-35-13-18-67(97)76(108)85-47(5)68(81)100)90-71(103)63(39-50-22-29-57(30-23-50)87-78(82)110)92-73(105)64(40-51-24-31-58(32-25-51)88-79(111)96-112-7)94-75(107)66(44-98)95-74(106)65(42-53-14-12-33-83-43-53)93-72(104)62(38-49-20-27-56(80)28-21-49)91-70(102)61(86-48(6)99)41-52-19-26-54-15-8-9-16-55(54)37-52/h8-9,12,14-16,19-33,37,43,45-47,59-67,84,98H,10-11,13,17-18,34-36,38-42,44H2,1-7H3,(H2,81,100)(H,85,108)(H,86,99)(H,89,101)(H,90,103)(H,91,102)(H,92,105)(H,93,104)(H,94,107)(H,95,106)(H3,82,87,110)(H2,88,96,111)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+/m1/s1
InChIKey
UXIBYNMMLXYZBN-PQAUVRRKSA-N
PubChem Compound ID
16155587
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.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.