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CHEBI:63530 - histrelin acetate

ChEBI IDCHEBI:63530
ChEBI Namehistrelin acetate
Stars
DefinitionAn 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.
Last Modified18 January 2012
DownloadsMolfile
Formula2C2H4O2.C66H86N18O12
Net Charge0
Average Mass1443.632
Monoisotopic Mass1442.70952
SMILESCC(=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](Cc1cnc2ccccc12)NC(=O)[C@H](Cc1cncn1)NC(=O)[C@@H]1CCC(=O)N1
InChIInChI=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
InChIKeyBKEMVGVBBDMHKL-VYFXDUNUSA-N
Roles Classification
Biological Role:
gonadotropin releasing hormone agonist  Any drug which binds to gonadotropin-releasing hormone receptors and triggers a response.
Applications:
gonadotropin releasing hormone agonist  Any drug which binds to gonadotropin-releasing hormone receptors and triggers a response.
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
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  Source
VantasChEBI
SuprellinChEBI
Suprellin LAChEBI
Manual XrefsDatabases
D02116KEGG DRUG
Registry NumbersSources
Reaxys:10328535Reaxys
Reaxys:15590018Reaxys
CAS:220810-26-4ChemIDplus