CANERTINIB

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Synonyms
Status
Molecule Category Free-form
UNII C78W1K5ASF
EPA CompTox DTXSID8048943

Structure

InChI Key OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Smiles C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChI
InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H25ClFN5O3
Molecular Weight 485.95
AlogP 4.39
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 88.61
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase QIK subfamily
- - 700 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MNK subfamily
- - 260-260 - -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- - 420 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 44-100 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family
- - 700 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase KHS subfamily
- - 330 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase SLK subfamily
- - 430-440 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - 60-110 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- - 22-870 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- - 400-400 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 0.1-529 0.1-210 0.11 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- - 72-790 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- - 630-630 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- - 630-630 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family
- - 830 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- - 490-730 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- - 840-840 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 29-50 45-810 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- 62-586 700-750 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase IRAK family
- - 450 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase LRRK family
- - 500 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- - 300-330 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 2 subfamily
- - 800-800 - -
Membrane receptor
- - 640 - -
Structural protein
- - 29 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
10-50 0.04-529 0.13-870 0.11 -
Mus musculus
- 9.2 - - -

Related Entries

Cross References

Resources Reference
ChEBI 61399
ChEMBL CHEMBL31965
DrugBank DB05424
FDA SRS C78W1K5ASF
Guide to Pharmacology 5675
PubChem 156414
SureChEMBL SCHEMBL54837
ZINC ZINC000027439698
CONTENTS