CHEBI:63530 - histrelin acetate

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ChEBI Name histrelin acetate
ChEBI ID CHEBI:63530
Definition An acetate salt obtained by combining histrelin with acetic acid. The amount of acetic acid present can vary and a variable amount of water may be present. Histrelin acetate is used as a subcutaneous hydrogel implant for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Anonymous
Supplier Information
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Formula C70H94N18O16
Net Charge 0
Average Mass 1443.60640
Monoisotopic Mass 1442.70952
InChI InChI=1S/C66H86N18O12.2C2H4O2/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47;2*1-2(3)4/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71);2*1H3,(H,3,4)/t47-,48-,49-,50-,51-,52-,53+,54-,55-;;/m0../s1
InChIKey BKEMVGVBBDMHKL-VYFXDUNUSA-N
SMILES CC(O)=O.CC(O)=O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
Roles Classification
Biological Role(s): gonadotropin releasing hormone agonist
Any drug which binds to gonadotropin-releasing hormone receptors and triggers a response.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
gonadotropin releasing hormone agonist
Any drug which binds to gonadotropin-releasing hormone receptors and triggers a response.
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ChEBI Ontology
Outgoing histrelin acetate (CHEBI:63530) has part histrelin (CHEBI:5739)
histrelin acetate (CHEBI:63530) has role antineoplastic agent (CHEBI:35610)
histrelin acetate (CHEBI:63530) has role gonadotropin releasing hormone agonist (CHEBI:63533)
histrelin acetate (CHEBI:63530) is a acetate salt (CHEBI:59230)
IUPAC Name
5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-1-benzyl-D-histidyl-L-leucyl-L-arginyl-N-ethyl-L-prolinamide—acetic acid (1/2)
Brand Names Sources
Suprellin ChEBI
Suprellin LA ChEBI
Vantas ChEBI
Manual Xref Database
D02116 KEGG DRUG
View more database links
Registry Numbers Types Sources
10328535 Reaxys Registry Number Reaxys
15590018 Reaxys Registry Number Reaxys
220810-26-4
Note: (2012-01-09) The CAS Registry Number 220810-26-4 is for histrelin acetate containing variable amounts of acetic acid and water, C66H86N18O12.xC2H4O2.yH2O.
 CAS Registry Number ChemIDplus
Last Modified
18 January 2012