CHEBI:167202 - nafarelin acetate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name nafarelin acetate
ChEBI ID CHEBI:167202
Definition An acetate salt obtained by reaction of nafarelin with one equivalent of acetic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C66H83N17O13.C2H4O2
Net Charge 0
Average Mass 1382.548
Monoisotopic Mass 1381.65676
InChI InChI=1S/C66H83N17O13.C2H4O2/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46;1-2(3)4/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71);1H3,(H,3,4)/t46-,47-,48-,49-,50+,51-,52-,53-,54-;/m0./s1
InChIKey GUJYDLHACHDKAJ-CFWZQLQRSA-N
SMILES CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
Roles Classification
Biological Role(s): gonadotropin releasing hormone agonist
Any drug which binds to gonadotropin-releasing hormone receptors and triggers a response.
Application(s): gonadotropin releasing hormone agonist
Any drug which binds to gonadotropin-releasing hormone receptors and triggers a response.
anti-estrogen
A drug which acts to reduce estrogenic activity in the body, either by reducing the amount of estrogen or by reducing the activity of whatever estrogen is present.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing nafarelin acetate (CHEBI:167202) has part nafarelin (CHEBI:7445)
nafarelin acetate (CHEBI:167202) has role anti-estrogen (CHEBI:50751)
nafarelin acetate (CHEBI:167202) has role gonadotropin releasing hormone agonist (CHEBI:63533)
nafarelin acetate (CHEBI:167202) is a acetate salt (CHEBI:59230)
Incoming nafarelin acetate hydrate (CHEBI:7446) has part nafarelin acetate (CHEBI:167202)
IUPAC Name
(2S)-N-(2-amino-2-oxoethyl)-1-{(2S,5S,8R,11S,14S,17S,20S)-2-(3-carbamimidamidopropyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-20-(1H-imidazol-4-ylmethyl)-17-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-8-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22-heptaoxo-22-[(2S)-5-oxopyrrolidin-2-yl]-3,6,9,12,15,18,21-heptaazadocosan-1-oyl}pyrrolidine-2-carboxamide acetate
Synonyms Sources
(6-D-(2-naphthyl)alanine)LHRH acetate ChemIDplus
nafarelin acetate (anhydrous) ChEBI
nafarelin acetate anhydrous ChemIDplus
Registry Number Type Source
76932-60-0 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
10709427 PubMed citation Europe PMC
10763842 PubMed citation Europe PMC
11526758 PubMed citation Europe PMC
11532477 PubMed citation Europe PMC
19066924 PubMed citation Europe PMC
Last Modified
19 January 2021