cetrorelix   Click here for help

GtoPdb Ligand ID: 1190

Synonyms: Cetrotide® | SB-075
Approved drug Immunopharmacology Ligand
cetrorelix is an approved drug (EMA (1999), FDA (2000))
Compound class: Peptide
Comment: Cetrorelix is a synthetic GnRH receptor antagonist. Natural GnRH is a decapeptide hormone.
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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)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

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Summary of Clinical Use Click here for help
Cetrorelix is used to inhibit premature LH surges sometimes observed in women undergoing controlled ovarian stimulation as part of fertility treatment.
Mechanism Of Action and Pharmacodynamic Effects Click here for help
Cetrorelix antagonizes GnRH-induced LH (and FSH) release from gonadotropes in the pituitary gland.
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