CHEBI:7496 - nelfinavir

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ChEBI Name nelfinavir
Definition An aryl sulfide that is used (as its mesylate salt) 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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Formula C32H45N3O4S
Net Charge 0
Average Mass 567.78200
Monoisotopic Mass 567.31308
InChI InChI=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
SMILES 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
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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 (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 nelfinavir(1+) (CHEBI:78767) is conjugate acid of nelfinavir (CHEBI:7496)
INN Source
nelfinavir KEGG DRUG
Manual Xrefs Databases
1893 DrugCentral
1UN PDBeChem
DB00220 DrugBank
HMDB0014365 HMDB
Nelfinavir Wikipedia
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Registry Numbers Types Sources
159989-64-7 CAS Registry Number ChemIDplus
7419619 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
23109184 PubMed citation Europe PMC
23386514 PubMed citation Europe PMC
23454896 PubMed citation Europe PMC
23647753 PubMed citation Europe PMC
23872785 PubMed citation Europe PMC
23916134 PubMed citation Europe PMC
24194293 PubMed citation Europe PMC
24418752 PubMed citation Europe PMC
24483157 PubMed citation Europe PMC
24498124 PubMed citation Europe PMC
24574416 PubMed citation Europe PMC
24596143 PubMed citation Europe PMC
24719428 PubMed citation Europe PMC
Last Modified
22 February 2017
General Comment
2014-06-10 Nelfinavir can be found in blood and urine samples of individuals who have taken this drug.