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cetrorelix
A synthetic ten-membered oligopeptide comprising N-acetyl-3-(naphthalen-2-yl)-D-alanyl, 4-chloro-D-phenylalanyl, 3-(pyridin-3-yl)-D-alanyl, L-seryl, L-tyrosyl, N(5)-carbamoyl-D-ornithyl, L-leucyl, L-arginyl, L-prolyl, and D-alaninamide residues coupled in sequence. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast.


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03. Biological Effects of Specific Chemicals: pharmacological uses [CHEBI:52210] > antagonist [CHEBI:48706] > hormone antagonist [CHEBI:49020] > GnRH antagonist [CHEBI:59229]
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more general categories    information about this item
03. Biological Effects of Specific Chemicals 
03. Biological Effects of Specific Chemicals
 pharmacological uses [CHEBI:52210] (736) 
 antagonist [CHEBI:48706] (126) 
 hormone antagonist [CHEBI:49020] (52) 
 GnRH antagonist [CHEBI:59229] (2) 
 cetrorelix [CHEBI:59224] (1)
05. Industrial Uses 
05. Industrial Uses
 pharmaceutical [CHEBI:52217] (1978) 
 drug [CHEBI:23888] (1930) 
 antineoplastic agent [CHEBI:35610] (760) 
 cetrorelix [CHEBI:59224] (1)
08. Chemical Category 
08. Chemical Category
 main group molecular entity [CHEBI:33579] (25650) 
 p-block molecular entity [CHEBI:33675] (25343) 
 pnictogen molecular entity [CHEBI:33302] (10027) 
 nitrogen molecular entity [CHEBI:51143] (7930) 
 amide [CHEBI:32988] (1863) 
 primary amide [CHEBI:33256] (1586) 
 carboxamide [CHEBI:37622] (1381) 
 peptide [CHEBI:16670] (730) 
 oligopeptide [CHEBI:7755] (479) 
 cetrorelix [CHEBI:59224] (1)
 organonitrogen compound [CHEBI:35352] (6705) 
 carboxamide [CHEBI:37622] (1381) 
 peptide [CHEBI:16670] (730) 
 oligopeptide [CHEBI:7755] (479) 
 cetrorelix [CHEBI:59224] (1)
 organic amino compound [CHEBI:50047] (2472) 
 peptide [CHEBI:16670] (730) 
 oligopeptide [CHEBI:7755] (479) 
 cetrorelix [CHEBI:59224] (1)
 chalcogen molecular entity [CHEBI:33304] (15225) 
 oxygen molecular entity [CHEBI:25806] (14414) 
 organooxygen compound [CHEBI:36963] (11352) 
 carboxamide [CHEBI:37622] (1381) 
 peptide [CHEBI:16670] (730) 
 oligopeptide [CHEBI:7755] (479) 
 cetrorelix [CHEBI:59224] (1)
 organochalcogen compound [CHEBI:36962] (11874) 
 organooxygen compound [CHEBI:36963] (11352) 
 carboxamide [CHEBI:37622] (1381) 
 peptide [CHEBI:16670] (730) 
 oligopeptide [CHEBI:7755] (479) 
 cetrorelix [CHEBI:59224] (1)
 carbon group molecular entity [CHEBI:33582] (23847) 
 organic molecular entity [CHEBI:50860] (23769) 
 heteroorganic entity [CHEBI:33285] (15197) 
 organonitrogen compound [CHEBI:35352] (6705) 
 carboxamide [CHEBI:37622] (1381) 
 peptide [CHEBI:16670] (730) 
 oligopeptide [CHEBI:7755] (479) 
 cetrorelix [CHEBI:59224] (1)
 organic amino compound [CHEBI:50047] (2472) 
 peptide [CHEBI:16670] (730) 
 oligopeptide [CHEBI:7755] (479) 
 cetrorelix [CHEBI:59224] (1)
 organochalcogen compound [CHEBI:36962] (11874) 
 organooxygen compound [CHEBI:36963] (11352) 
 carboxamide [CHEBI:37622] (1381) 
 peptide [CHEBI:16670] (730) 
 oligopeptide [CHEBI:7755] (479) 
 cetrorelix [CHEBI:59224] (1)
 organic amino compound [CHEBI:50047] (2472) 
 peptide [CHEBI:16670] (730) 
 oligopeptide [CHEBI:7755] (479) 
 cetrorelix [CHEBI:59224] (1)
ChEBI Compound Accession Identifier  [CHEBI:59224]
ChEBI Compound Description  A synthetic ten-membered oligopeptide comprising N-acetyl-3-(naphthalen-2-yl)-D-alanyl, 4-chloro-D-phenylalanyl, 3-(pyridin-3-yl)-D-alanyl, L-seryl, L-tyrosyl, N(5)-carbamoyl-D-ornithyl, L-leucyl, L-arginyl, L-prolyl, and D-alaninamide residues coupled in sequence. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast.
ChEBI Compound Identification Number  59224
ChEBI InChI Value  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
ChEBI InChIKey Value  SBNPWPIBESPSIF-MHWMIDJBSA-N
ChEBI Compound Name  cetrorelix
ChEBI SMILES Value  CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
ChEBI Substance ID  92741709
ChEBI URL  ChEBI:59224
ChemSpider ID  10482082
Ontomatica Chemical Accession Key (OnChAKey)  SBNPWPIBESPSIF_MHWMIDJBSA_N_000_000000
PubChem Compound ID  25074887