CHEBI:52172 - nilotinib

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ChEBI Name nilotinib
ChEBI ID CHEBI:52172
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C28H22F3N7O
Net Charge 0
Average Mass 529.51580
Monoisotopic Mass 529.184
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 (Bronsted acid).
(via organic amino compound )
Biological Role(s): 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.
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ChEBI Ontology
Outgoing 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-1H-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
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
07 March 2018