DABRAFENIB

Search structure
Synonyms:
Status: Approved (2013)
Entry Type: Small molecule
Molecule Category: Parent
ATC: L01EC02
UNII: QGP4HA4G1B

Structure
InChI Key BFSMGDJOXZAERB-UHFFFAOYSA-N
Smile 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

Primary Target
B-Raf proto-oncogene, serine/threonine kinase
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 5880 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
529 0-11 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- 53200 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- 3700 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group
529 0-11 - - -
Enzyme
529 0-11 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 4 D009369 ClinicalTrials
Melanoma 3 D008545 ClinicalTrials
Melanoma 3 D008545 ClinicalTrials
Melanoma 3 D008545 ClinicalTrials
Thyroid Neoplasms 3 D013964 ClinicalTrials
Thyroid Neoplasms 3 D013964 ClinicalTrials
Thyroid Neoplasms 3 D013964 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Erdheim-Chester Disease 2 D031249 ClinicalTrials
Lung Neoplasms 2 D008175 ClinicalTrials
Adenocarcinoma, Follicular 2 D018263 ClinicalTrials
Ameloblastoma 2 D000564 ClinicalTrials
Carcinoma 2 D002277 ClinicalTrials
Kidney Diseases 1 D007674 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials
Multiple Myeloma 1 D009101 ClinicalTrials
Glioma 1 D005910 ClinicalTrials
Brain Neoplasms 1 D001932 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 1195765-45-7
ChEBI 75045
ChEMBL CHEMBL2028663
DrugBank DB08912
DrugCentral 4801
EPA CompTox DTXSID20152499
FDA SRS QGP4HA4G1B
Guide to Pharmacology 6494
PDB P06
PubChem 44462760
SureChEMBL SCHEMBL806377
ZINC ZINC000068153186
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