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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:52172 - nilotinib
Main
ChEBI Ontology
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ChEBI Name
nilotinib
ChEBI ID
CHEBI:52172
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Molfile
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Read full article at Wikipedia
Formula
C28H22F3N7O
Net Charge
0
Average Mass
529.51580
Monoisotopic Mass
529.18379
InChI
InChI=1S/C28H22F3N7O/c1-
17-
5-
6-
19(10-
25(17)
37-
27-
33-
9-
7-
24(36-
27)
20-
4-
3-
8-
32-
14-
20)
26(39)
35-
22-
11-
21(28(29,30)
31)
12-
23(13-
22)
38-
15-
18(2)
34-
16-
38/h3-
16H,1-
2H3,(H,35,39)
(H,33,36,37)
InChIKey
HHZIURLSWUIHRB-UHFFFAOYSA-N
SMILES
Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
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):
anticoronaviral agent
Any antiviral agent which inhibits the activity of coronaviruses.
tyrosine kinase inhibitor
Any protein kinase inhibitor that interferes with the action of tyrosine kinase.
Application
(s):
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
nilotinib (
CHEBI:52172
)
has role
anticoronaviral agent (
CHEBI:149553
)
nilotinib (
CHEBI:52172
)
has role
antineoplastic agent (
CHEBI:35610
)
nilotinib (
CHEBI:52172
)
has role
tyrosine kinase inhibitor (
CHEBI:38637
)
nilotinib (
CHEBI:52172
)
is a
(trifluoromethyl)benzenes (
CHEBI:83565
)
nilotinib (
CHEBI:52172
)
is a
imidazoles (
CHEBI:24780
)
nilotinib (
CHEBI:52172
)
is a
pyridines (
CHEBI:26421
)
nilotinib (
CHEBI:52172
)
is a
pyrimidines (
CHEBI:39447
)
nilotinib (
CHEBI:52172
)
is a
secondary amino compound (
CHEBI:50995
)
nilotinib (
CHEBI:52172
)
is a
secondary carboxamide (
CHEBI:140325
)
IUPAC Name
4-
methyl-
N
-
[3-
(4-
methyl-
1
H
-
imidazol-
1-
yl)-
5-
(trifluoromethyl)phenyl]-
3-
[(4-
pyridin-
3-
ylpyrimidin-
2-
yl)amino]benzamide
INNs
Sources
nilotinib
WHO MedNet
nilotinibum
ChEBI
Synonyms
Sources
AMN 107
ChemIDplus
AMN107
ChemIDplus
nilotinib
UniProt
Manual Xrefs
Databases
1932
DrugCentral
D08953
KEGG DRUG
DB04868
DrugBank
LSM-1099
LINCS
Nilotinib
Wikipedia
View more database links
Registry Number
Type
Source
641571-10-0
CAS Registry Number
ChemIDplus
Last Modified
08 December 2021