CABOZANTINIB

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Synonyms
Status
Molecule Category Free-form
ATC L01EX07
UNII 1C39JW444G
EPA CompTox DTXSID10233968

Structure

InChI Key ONIQOQHATWINJY-UHFFFAOYSA-N
Smiles COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChI
InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H24FN3O5
Molecular Weight 501.51
AlogP 5.54
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 98.78
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- - - - 0.4-38.3
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Axl family
- 3.4-9.5 - - 93-100
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 19-225 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family
- 11.3-11.3 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family
- 1.3-69 - - 26.3-100
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 4-418 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- 2.4-889 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 178 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tie family
- 14.3-14.3 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- 72.3 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 0.035-16 - - 101
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- - - - 20.9
Other cytosolic protein
- 190 - - -
Unclassified protein
- 889 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.035-889 - - 0.4-101
Mus musculus
- 21.9-24 - - 97.72

Related Entries

Cross References

Resources Reference
ChEBI 72317
ChEMBL CHEMBL2105717
DrugBank DB08875
DrugCentral 4715
FDA SRS 1C39JW444G
Guide to Pharmacology 5887
PubChem 25102847
SureChEMBL SCHEMBL360795
ZINC ZINC000070466416
CONTENTS