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CHEBI:337298 - abarelix

Default Structure
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:
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.
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
Synonyms  Source
R-382ChEMBL
R382ChEMBL
R-3827ChEMBL
Manual XrefsDatabases
35DrugCentral
AbarelixWikipedia
D02738KEGG DRUG
DB00106DrugBank
Registry NumbersSources
Beilstein:8895061Beilstein
CAS:183552-38-7ChemIDplus
CAS:183552-38-7KEGG DRUG
CAS:183552-38-7DrugBank
Citations