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> Main
CHEBI:7497 - nelfinavir mesylate
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ChEBI Name
nelfinavir mesylate
ChEBI ID
CHEBI:7497
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
C33H49N3O7S2
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
InChIKey
NQHXCOAXSHGTIA-SKXNDZRYSA-N
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.
View more via ChEBI Ontology
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
)
IUPAC Names
(3
S
,4a
S
,8a
S
)-
3-
(
tert
-
butylcarbamoyl)-
2-
[(2
R
,3
R
)-
2-
hydroxy-
3-
[(3-
hydroxy-
2-
methylbenzoyl)amino]-
4-
(phenylsulfanyl)butyl]decahydroisoquinolinium methanesulfonate
(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 methanesulfonate
INN
Source
nelfinavir mesylate
KEGG DRUG
Synonym
Source
Nelfinavir mesilate
KEGG COMPOUND
Brand Name
Source
Viracept
KEGG DRUG
Manual Xrefs
Databases
C08091
KEGG COMPOUND
D00899
KEGG DRUG
DB00220
DrugBank
Nelfinavir
Wikipedia
View more database links
Registry Numbers
Types
Sources
159989-65-8
CAS Registry Number
ChemIDplus
7407090
Reaxys Registry Number
Reaxys
Citations
Types
Sources
10452644
PubMed citation
Europe PMC
10698844
PubMed citation
Europe PMC
11106345
PubMed citation
Europe PMC
16189129
PubMed citation
Europe PMC
16545536
PubMed citation
Europe PMC
17046010
PubMed citation
Europe PMC
18430402
PubMed citation
Europe PMC
19443141
PubMed citation
Europe PMC
19660105
PubMed citation
Europe PMC
20399586
PubMed citation
Europe PMC
21392920
PubMed citation
Europe PMC
23385634
PubMed citation
Europe PMC
9397180
PubMed citation
Europe PMC
9607830
PubMed citation
Europe PMC
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.