NILOTINIB

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Synonyms
Status
Molecule Category Free-form
ATC L01EA03
UNII F41401512X
EPA CompTox DTXSID5042663

Structure

InChI Key HHZIURLSWUIHRB-UHFFFAOYSA-N
Smiles Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H22F3N7O
Molecular Weight 529.53
AlogP 6.36
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 97.62
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 39.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 580 - - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase GEK subfamily
- - 910 - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase BCR family
- 0.33-347 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase JNK subfamily
- - 450 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- - 36-460 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase KHS subfamily
- - 890 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - 190 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- 0.33-702.4 3.6-660 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- 2-105 1.1-75 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- - 37-730 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 14.7-677 16-770 - 0-47
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- - 870 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 108.2 47-500 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- - 490-600 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase HH498 subfamily
- - 360 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase MLK subfamily
- - 11 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- - 570 - -
Enzyme Kinase Protein Kinase
- 0.33-702.4 3.6-660 - 0-47
Enzyme Lyase
- - - 4.1-461 -
Enzyme Oxidoreductase
- 381 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 125.89-450 - - -
Membrane receptor
- - 500 - -
Other cytosolic protein
- 0.33-347 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.33-702.4 3.6-460 4.1-461 0-93.6
Mus musculus
- 1.54-838 - 79 -

Related Entries

Cross References

Resources Reference
ChEBI 52172
ChEMBL CHEMBL255863
DrugBank DB04868
DrugCentral 1932
FDA SRS F41401512X
Human Metabolome Database HMDB0015595
Guide to Pharmacology 5697
PDB NIL
PharmGKB PA165958345
PubChem 644241
SureChEMBL SCHEMBL7901
ZINC ZINC000006716957
CONTENTS