degarelix   Click here for help

GtoPdb Ligand ID: 5585

Synonyms: FE200486 | Firmagon®
Approved drug
degarelix is an approved drug (FDA (2008), EMA (2009))
Comment: Synthetic analogue of the GnRH decapeptide, with antagonistic action.
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)C)CCCCNC(C)C)CC(C)C)Cc1ccc(cc1)NC(=O)N)Cc1ccc(cc1)NC(=O)C1CC(=O)NC(=O)N1)NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
Isomeric SMILES OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CCCCNC(C)C)CC(C)C)Cc1ccc(cc1)NC(=O)N)Cc1ccc(cc1)NC(=O)[C@@H]1CC(=O)NC(=O)N1)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
InChI InChI=1S/C82H103ClN18O16/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+/m1/s1
InChI Key MEUCPCLKGZSHTA-XYAYPHGZSA-N
Classification Click here for help
Compound class Peptide or derivative
Approved drug? Yes (FDA (2008), EMA (2009))
International Nonproprietary Names Click here for help
INN number INN
8192 degarelix
Synonyms Click here for help
FE200486 | Firmagon®
Database Links Click here for help
CAS Registry No. 214766-78-6 (source: Scifinder)
ChEMBL Ligand CHEMBL415606
DrugBank Ligand DB06699
DrugCentral Ligand 4379
GtoPdb PubChem SID 178102220
PubChem CID 16136245
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Wikipedia Degarelix