VANDETANIB

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01EX04
UNII YO460OQ37K
EPA CompTox DTXSID1046681

Structure

InChI Key UHTHHESEBZOYNR-UHFFFAOYSA-N
Smiles COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
InChI
InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24BrFN4O2
Molecular Weight 475.36
AlogP 5.0
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 59.51
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Ephrin receptor inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase RSK subfamily
- - 240-400 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase QIK subfamily
- - 430-430 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MNK subfamily
- - 360-360 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase RSKb subfamily
- - 240-400 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 86-330 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NKF4 family
- - 56 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family
- - 620-620 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family
- - 980 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase KHS subfamily
- - 450-510 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase SLK subfamily
- - 81-96 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - 49 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- 86-151 9-770 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Alk family
- - 550-550 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Axl family
- - 93-250 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- - 11-320 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 11-850 4.8-480 - 18
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- - 50-540 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family
- - 240-560 - 47
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 343-477 34-850 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- 9-950 14-34 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 44-186 17-710 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tie family
- 567 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 9-900 260-820 - 95.73
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase IRAK family
- - 75 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- - 4.6-620 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- - 240-470 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR1
- - 150-150 - -
Membrane receptor
- - 76 - -
Other cytosolic protein
- 400 - - -
Structural protein
- - 480 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 9-950 4.6-850 - 18-95.73
Mus musculus
- - - - 47-71

Target Conservation

Protein: Epidermal growth factor receptor
Description: Epidermal growth factor receptor
Organism : Homo sapiens
P00533 ENSG00000146648
Protein: Epidermal growth factor receptor
Description: Receptor tyrosine-protein kinase erbB-2
Organism : Homo sapiens
P04626 ENSG00000141736
Protein: Tyrosine-protein kinase receptor RET
Description: Proto-oncogene tyrosine-protein kinase receptor Ret
Organism : Homo sapiens
P07949 ENSG00000165731
Protein: Tyrosine-protein kinase SRC
Description: Proto-oncogene tyrosine-protein kinase Src
Organism : Homo sapiens
P12931 ENSG00000197122
Protein: Vascular endothelial growth factor receptor
Description: Vascular endothelial growth factor receptor 1
Organism : Homo sapiens
P17948 ENSG00000102755
Protein: Epidermal growth factor receptor
Description: Receptor tyrosine-protein kinase erbB-3
Organism : Homo sapiens
P21860 ENSG00000065361
Protein: Vascular endothelial growth factor receptor
Description: Vascular endothelial growth factor receptor 3
Organism : Homo sapiens
P35916 ENSG00000037280
Protein: Vascular endothelial growth factor receptor
Description: Vascular endothelial growth factor receptor 2
Organism : Homo sapiens
P35968 ENSG00000128052
Protein: Tyrosine-protein kinase TIE-2
Description: Angiopoietin-1 receptor
Organism : Homo sapiens
Q02763 ENSG00000120156
Protein: Tyrosine-protein kinase BRK
Description: Protein-tyrosine kinase 6
Organism : Homo sapiens
Q13882 ENSG00000101213
Protein: Epidermal growth factor receptor
Description: Receptor tyrosine-protein kinase erbB-4
Organism : Homo sapiens
Q15303 ENSG00000178568

Cross References

Resources Reference
ChEBI 49960
ChEMBL CHEMBL24828
DrugBank DB05294
DrugCentral 4178
FDA SRS YO460OQ37K
Guide to Pharmacology 5717
PDB ZD6
PharmGKB PA166118341
PubChem 3081361
SureChEMBL SCHEMBL9044
ZINC ZINC000053683345
CONTENTS