cetrorelix   

GtoPdb Ligand ID: 1190

Synonyms: Cetrotide® | SB-075
cetrorelix is an approved drug (EMA (1999), FDA (2000))
Comment: Cetrorelix is a synthetic GnRH receptor antagonist. Natural GnRH is a decapeptide hormone.
2D Structure
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SMILES / InChI / InChIKey
Canonical SMILES OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)C)CCCN=C(N)N)CC(C)C)CCCNC(=O)N)Cc1ccc(cc1)O)NC(=O)C(Cc1cccnc1)NC(=O)C(Cc1ccc(cc1)Cl)NC(=O)C(Cc1ccc2c(c1)cccc2)NC(=O)C
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)CCCN=C(N)N)CC(C)C)CCCNC(=O)N)Cc1ccc(cc1)O)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(cc1)Cl)NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C
InChI InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1
InChI Key SBNPWPIBESPSIF-MHWMIDJBSA-N
Classification
Compound class Peptide or derivative
Approved drug? Yes (EMA (1999), FDA (2000))
International Nonproprietary Names
INN number INN
6661 cetrorelix
Synonyms
Cetrotide® | SB-075
Comments
Cetrorelix is a synthetic GnRH receptor antagonist. Natural GnRH is a decapeptide hormone.
Database Links
CAS Registry No. 120287-85-6 (source: Scifinder)
ChEMBL Ligand CHEMBL1200490
DrugBank Ligand DB00050
DrugCentral Ligand 583
GtoPdb PubChem SID 135652055
PubChem CID 25074887
Search Google for chemical match using the InChIKey SBNPWPIBESPSIF-MHWMIDJBSA-N
Search Google for chemicals with the same backbone SBNPWPIBESPSIF
Search PubMed clinical trials cetrorelix
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Search UniChem for chemical match using the InChIKey SBNPWPIBESPSIF-MHWMIDJBSA-N
Search UniChem for chemicals with the same backbone SBNPWPIBESPSIF
Wikipedia Cetrorelix