Drug Information

Drug General Information
Drug ID
D08XDH
Former ID
DNC006650
Drug Name
[4Aph(CO-(C2H4O)3-C2H4-NH-CO-NH-OCH3)5]degarelix
Indication Discovery agent Investigative [528235]
Structure
Download
2D MOL

3D MOL
Formula
C88H119ClN18O19
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)CCOCCOCCOCCNC(=O)NOC)NC(=O)C(CO)NC(=O)C(CC4=CN=CC=C<br />4)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6<br />)NC(=O)C
InChI
1S/C88H119ClN18O19/c1-53(2)44-68(78(112)99-67(17-10-11-35-93-54(3)4)86(120)107-37-13-18-75(107)85(119)95-55(5)77(90)111)100-80(114)71(47-59-24-31-66(32-25-59)98-87(91)121)102-82(116)72(48-58-22-29-65(30-23-58)97-76(110)33-38-124-40-42-126-43-41-125-39-36-94-88(122)106-123-7)104-84(118)74(52-108)105-83(117)73(50-61-14-12-34-92-51-61)103-81(115)70(46-57-20-27-64(89)28-21-57)101-79(113)69(96-56(6)109)49-60-19-26-62-15-8-9-16-63(62)45-60/h8-9,12,14-16,19-32,34,45,51,53-55,67-75,93,108H,10-11,13,17-18,33,35-44,46-50,52H2,1-7H3,(H2,90,111)(H,95,119)(H,96,109)(H,97,110)(H,99,112)(H,100,114)(H,101,113)(H,102,116)(H,103,115)(H,104,118)(H,105,117)(H3,91,98,121)(H2,94,106,122)/t55-,67+,68+,69-,70-,71-,72+,73-,74+,75+/m1/s1
InChIKey
UZNPTQUBATXHSV-POQOSWQFSA-N
PubChem Compound ID
16155593
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.