CHEBI:337298 - abarelix

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ChEBI Name abarelix
ChEBI ID CHEBI:337298
Definition A polypeptide compound composed of ten natural and non-natural amino acid resiudes in a linear sequence.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C72H95ClN14O14
Net Charge 0
Average Mass 1416.06300
Monoisotopic Mass 1414.684
InChI InChI=1S/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/t43-,53+,54+,55-,56-,57-,58-,59+,60+,61+/m1/s1
InChIKey AIWRTTMUVOZGPW-HSPKUQOVSA-N
SMILES CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=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](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): hormone antagonist
A chemical substance which inhibits the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites.
Application(s): hormone antagonist
A chemical substance which inhibits the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites.
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing abarelix (CHEBI:337298) has role antineoplastic agent (CHEBI:35610)
abarelix (CHEBI:337298) has role hormone antagonist (CHEBI:49020)
abarelix (CHEBI:337298) is a polypeptide (CHEBI:15841)
IUPAC Name
N-acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-N-methyl-L-tyrosyl-D-asparginyl-L-leucyl-N6-isopropyl-L-lysyl-L-prolyl-D-alaninamide
INN Source
abarelix KEGG DRUG
Manual Xrefs Databases
35 DrugCentral
Abarelix Wikipedia
D02738 KEGG DRUG
DB00106 DrugBank
View more database links
Registry Numbers Types Sources
183552-38-7 CAS Registry Number ChemIDplus
183552-38-7 CAS Registry Number DrugBank
183552-38-7 CAS Registry Number KEGG DRUG
8895061 Beilstein Registry Number Beilstein
Citation Waiting for Citations Type Source
11462984 PubMed citation ChEMBL
Last Modified
22 February 2017