CHEBI:7497 - nelfinavir mesylate

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ChEBI Name nelfinavir mesylate
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
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Formulae C32H45N3O4S.CH4O3S
Net Charge 0
Average Mass 663.88800
Monoisotopic Mass 663.30119
InChI InChI=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
SMILES CS(O)(=O)=O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Roles Classification
Biological Role(s): HIV protease inhibitor
An inhibitor of HIV protease, an enzyme required for production of proteins needed for viral assembly.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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ChEBI Ontology
Outgoing 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)
(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 mesylate KEGG DRUG
Synonym Source
Nelfinavir mesilate KEGG COMPOUND
Brand Name Source
Viracept KEGG DRUG
Manual Xrefs Databases
DB00220 DrugBank
Nelfinavir Wikipedia
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Registry Numbers Types Sources
159989-65-8 CAS Registry Number ChemIDplus
7407090 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
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Last Modified
10 June 2014
General Comment
2014-06-10 Nelfinavir can be found in blood and urine samples of individuals who have taken this drug.