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ChEBI
> Main
CHEBI:7496 - nelfinavir
Main
ChEBI Ontology
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ChEBI Name
nelfinavir
ChEBI ID
CHEBI:7496
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.
Supplier Information
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Wikipedia
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Read full article at Wikipedia
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
InChIKey
QAGYKUNXZHXKMR-HKWSIXNMSA-N
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 (Br
o
nsted 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.
View more via ChEBI Ontology
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
)
IUPAC Name
(3
S
,4a
S
,8a
S
)-
N
-
tert
-
butyl-
2-
[(2
R
,3
R
)-
2-
hydroxy-
3-
[(3-
hydroxy-
2-
methylbenzoyl)amino]-
4-
(phenylsulfanyl)butyl]decahydroisoquinoline-
3-
carboxamide
INN
Source
nelfinavir
KEGG DRUG
Manual Xrefs
Databases
1893
DrugCentral
1UN
PDBeChem
C07257
KEGG COMPOUND
D08259
KEGG DRUG
DB00220
DrugBank
HMDB0014365
HMDB
LSM-5819
LINCS
Nelfinavir
Wikipedia
View more database links
Registry Numbers
Types
Sources
159989-64-7
CAS Registry Number
ChemIDplus
7419619
Reaxys Registry Number
Reaxys
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.