ENCORAFENIB

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01EC03
UNII 8L7891MRB6
EPA CompTox DTXSID00155347

Structure

InChI Key CMJCXYNUCSMDBY-ZDUSSCGKSA-N
Smiles COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
InChI
InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H27ClFN7O4S
Molecular Weight 540.02
AlogP 3.91
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 140.13
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase B-raf inhibitor INHIBITOR DOI PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- 0.3-4 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.3-4 - - 11-58

Target Conservation

Protein: Serine/threonine-protein kinase B-raf
Description: Serine/threonine-protein kinase B-raf
Organism : Homo sapiens
P15056 ENSG00000157764

Cross References

Resources Reference
ChEMBL CHEMBL3301612
DrugBank DB11718
DrugCentral 5289
FDA SRS 8L7891MRB6
Guide to Pharmacology 7908
PharmGKB PA166179872
PubChem 50922675
SureChEMBL SCHEMBL8228295
ZINC ZINC000068249103
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