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CHEBI:7496 - nelfinavir

ChEBI IDCHEBI:7496
ChEBI Namenelfinavir
Stars
DefinitionAn aryl sulfide that is used (as its mesylate salt) for treatment of HIV and also exhibits some anticancer properties.
Last Modified22 February 2017
DownloadsMolfile
FormulaC32H45N3O4S
Net Charge0
Average Mass567.796
Monoisotopic Mass567.31308
SMILES[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/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/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)/t22-,23+,26-,27-,29+/m0/s1
InChIKeyQAGYKUNXZHXKMR-HKWSIXNMSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
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 (CHEBI:7496) has role antineoplastic agent (CHEBI:35610)
nelfinavir (CHEBI:7496) has role HIV protease inhibitor (CHEBI:35660)
nelfinavir (CHEBI:7496) is a aryl sulfide (CHEBI:35683)
nelfinavir (CHEBI:7496) is a benzamides (CHEBI:22702)
nelfinavir (CHEBI:7496) is a organic heterobicyclic compound (CHEBI:27171)
nelfinavir (CHEBI:7496) is a phenols (CHEBI:33853)
nelfinavir (CHEBI:7496) is a secondary alcohol (CHEBI:35681)
nelfinavir (CHEBI:7496) is a tertiary amino compound (CHEBI:50996)
nelfinavir (CHEBI:7496) is conjugate base of nelfinavir(1+) (CHEBI:78767)
Incoming Relation(s)
nelfinavir(1+) (CHEBI:78767) is conjugate acid of nelfinavir (CHEBI:7496)
IUPAC Name 
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide
INN  Source
nelfinavirKEGG DRUG
Manual XrefsDatabases
C07257KEGG COMPOUND
D08259KEGG DRUG
DB00220DrugBank
1UNPDBeChem
HMDB0014365HMDB
NelfinavirWikipedia
LSM-5819LINCS
1893DrugCentral
Registry NumbersSources
Reaxys:7419619Reaxys
CAS:159989-64-7KEGG COMPOUND
CAS:159989-64-7ChemIDplus
Citations