DABRAFENIB

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Synonyms
Status
Molecule Category Free-form
ATC L01EC02
UNII QGP4HA4G1B
EPA CompTox DTXSID20152499

Structure

InChI Key BFSMGDJOXZAERB-UHFFFAOYSA-N
Smiles CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1
InChI
InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H20F3N5O2S2
Molecular Weight 519.57
AlogP 5.36
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 110.86
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
529 0.4-150 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- 77 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group
529 0.4-150 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
529 0.4-250 - - -

Cross References

Resources Reference
ChEBI 75045
ChEMBL CHEMBL2028663
DrugBank DB08912
DrugCentral 4801
FDA SRS QGP4HA4G1B
Guide to Pharmacology 6494
PDB P06
PubChem 44462760
SureChEMBL SCHEMBL806377
ZINC ZINC000068153186
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