XL-281

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Synonyms
Status
Molecule Category Free-form
UNII DW2NWI3TFN

Structure

InChI Key MMNNTJYFHUDSKL-UHFFFAOYSA-N
Smiles COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3cc(Cl)ccc3C)ccc2[nH]1
InChI
InChI=1S/C24H19ClN4O4/c1-13-7-9-15(25)12-20(13)29-21(30)16-5-3-4-6-17(16)24(29,32)14-8-10-18-19(11-14)27-22(26-18)28-23(31)33-2/h3-12,32H,1-2H3,(H2,26,27,28,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H19ClN4O4
Molecular Weight 462.89
AlogP 4.56
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 107.55
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase B-raf inhibitor INHIBITOR PubMed Other Other PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- 6 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 6-200 - - -

Target Conservation

Protein: Serine/threonine-protein kinase RAF
Description: RAF proto-oncogene serine/threonine-protein kinase
Organism : Homo sapiens
P04049 ENSG00000132155
Protein: Serine/threonine-protein kinase B-raf
Description: Serine/threonine-protein kinase B-raf
Organism : Homo sapiens
P15056 ENSG00000157764

Cross References

Resources Reference
ChEMBL CHEMBL3545027
DrugBank DB12854
FDA SRS DW2NWI3TFN
Guide to Pharmacology 7968
SureChEMBL SCHEMBL10049428
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