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CHEBI:337298 - abarelix

ChEBI IDCHEBI:337298
ChEBI Nameabarelix
Stars
DefinitionA polypeptide compound composed of ten natural and non-natural amino acid resiudes in a linear sequence.
Last Modified22 February 2017
DownloadsMolfile
FormulaC72H95ClN14O14
Net Charge0
Average Mass1416.089
Monoisotopic Mass1414.68407
SMILESCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIInChI=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
InChIKeyAIWRTTMUVOZGPW-HSPKUQOVSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
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.
Applications:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
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.
ChEBI Ontology
Outgoing Relation(s)
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
abarelixKEGG DRUG
Manual XrefsDatabases
D02738KEGG DRUG
DB00106DrugBank
AbarelixWikipedia
35DrugCentral
Registry NumbersSources
Beilstein:8895061Beilstein
CAS:183552-38-7KEGG DRUG
CAS:183552-38-7DrugBank
CAS:183552-38-7ChemIDplus
Citations