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CHEBI:7497 - nelfinavir mesylate

ChEBI IDCHEBI:7497
ChEBI Namenelfinavir mesylate
Stars
DefinitionA methanesulfonate (mesylate) salt prepared from equimolar amounts of nelfinavir and methanesulfonic acid. It is used for treatment of HIV and also exhibits some anticancer properties.
Last Modified10 June 2014
DownloadsMolfile
FormulaC32H45N3O4S.CH4O3S
Net Charge0
Average Mass663.903
Monoisotopic Mass663.30119
SMILESCS(=O)(=O)O.[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@H](C(=O)NC(C)(C)C)C2
InChIInChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1
InChIKeyNQHXCOAXSHGTIA-SKXNDZRYSA-N
Wikipedia
Roles Classification
Biological Role:
HIV protease inhibitor  An inhibitor of HIV protease, an enzyme required for production of proteins needed for viral assembly.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
nelfinavir mesylate (CHEBI:7497) has part nelfinavir(1+) (CHEBI:78767)
nelfinavir mesylate (CHEBI:7497) has role antineoplastic agent (CHEBI:35610)
nelfinavir mesylate (CHEBI:7497) has role HIV protease inhibitor (CHEBI:35660)
nelfinavir mesylate (CHEBI:7497) is a methanesulfonate salt (CHEBI:38037)
IUPAC Names 
(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinolinium methanesulfonate
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide methanesulfonate
INN  Source
nelfinavir mesylateKEGG DRUG
Synonym  Source
Nelfinavir mesilateKEGG COMPOUND
Brand Name  Source
ViraceptKEGG DRUG
Manual XrefsDatabases
C08091KEGG COMPOUND
NelfinavirWikipedia
D00899KEGG DRUG
DB00220DrugBank
Registry NumbersSources
Reaxys:7407090Reaxys
CAS:159989-65-8KEGG COMPOUND
CAS:159989-65-8ChemIDplus
Citations