CHEBI:7446 - nafarelin acetate hydrate

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ChEBI Name nafarelin acetate hydrate
ChEBI ID CHEBI:7446
Definition A hydrate that is the monohydrate form of nafarelin acetate.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C66H83N17O13.C2H4O2.H2O
Net Charge 0
Average Mass 1400.563
Monoisotopic Mass 1399.66732
InChI InChI=1S/C66H83N17O13.C2H4O2.H2O/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);1H2/t46-,47-,48-,49-,50+,51-,52-,53-,54-;;/m0../s1
InChIKey FSBTYDWUUWLHBD-UDXTWCDOSA-N
SMILES O.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): 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.
gonadotropin releasing hormone agonist
Any drug which binds to gonadotropin-releasing hormone receptors and triggers a response.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing nafarelin acetate hydrate (CHEBI:7446) has part nafarelin acetate (CHEBI:167202)
nafarelin acetate hydrate (CHEBI:7446) has role anti-estrogen (CHEBI:50751)
nafarelin acetate hydrate (CHEBI:7446) has role gonadotropin releasing hormone agonist (CHEBI:63533)
nafarelin acetate hydrate (CHEBI:7446) is a hydrate (CHEBI:35505)
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—water (1/1)
Synonyms Sources
5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-3-(2-naphthyl)-D-alanyl-L-leucyl-L-arginyl-L-prolylglycinamide acetate salt hydrate ChEBI
L-pyroglutamyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-3-(2-naphthyl)-D-alanyl-L-leucyl-L-arginyl-L-prolyl-glycinamide; acetic acid; hydrate ChEBI
nafarelin acetate hydrate KEGG DRUG
nafarelin acetate salt hydrate ChEBI
RS-94991-298 ChemIDplus
Brand Name Source
Synarel KEGG DRUG
Manual Xref Database
D00990 KEGG DRUG
View more database links
Registry Number Type Source
86220-42-0 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
11216171 PubMed citation Europe PMC
11526758 PubMed citation Europe PMC
18173008 PubMed citation Europe PMC
23635751 PubMed citation Europe PMC
32741721 PubMed citation Europe PMC
7485786 PubMed citation Europe PMC
9423744 PubMed citation Europe PMC
Last Modified
19 January 2021