CAS 1093100-40-3|B-Raf inhibitor 1

Introduction：Basic information about CAS 1093100-40-3|B-Raf inhibitor 1, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
Common NameB-Raf inhibitor 1
CAS Number1093100-40-3Molecular Weight478.936
Density1.5±0.1 g/cm3Boiling Point735.4±60.0 °C at 760 mmHg
Molecular FormulaC26H19ClN8Melting Point/
MSDS/Flash Point398.6±32.9 °C

Names

Name1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine
SynonymMore Synonyms

B-Raf inhibitor 1 BiologicalActivity

DescriptionB-Raf inhibitor 1 is a potent Raf kinase inhibitor with Kis of 1 nM, 1 nM, and 0.3 nM for B-RafWT, B-RafV600E, and C-Raf, respectively.
Related CatalogResearch Areas >>Cancer
Target

B-Raf:1 nM (Ki)

B-RafV600E:1 nM (Ki)

c-Raf:0.3 nM (Ki)

In VitroB-Raf inhibitor 1 (Compound 13) inhibits A375 and HCT-116 proliferation with IC50s of 0.31 and 0.72 μM, respectively. B-Raf inhibitor 1 (Compound 13) binds to and stabilizes B-Raf in a DFG-out, inactive conformation in which the ATP pocket is partially filled by Phe595 and Gly596 from the DFG motif. B-Raf inhibitor 1 (Compound 13) additionally exhibits low micromolar inhibition against wild type B-Raf cell lines, which may be due to off-target kinase activities or alternatively to pan-Raf inhibition, including Raf dimers[1].
References

[1]. Wang X, et al. Conformation-specific effects of Raf kinase inhibitors. J Med Chem. 2012 Sep 13;55(17):7332-41.

Chemical & Physical Properties

Density1.5±0.1 g/cm3
Boiling Point735.4±60.0 °C at 760 mmHg
Molecular FormulaC26H19ClN8
Molecular Weight478.936
Flash Point398.6±32.9 °C
Exact Mass478.142120
PSA104.30000
LogP4.97
Vapour Pressure0.0±2.4 mmHg at 25°C
Index of Refraction1.798
InChIKeyKKVYYGGCHJGEFJ-UHFFFAOYSA-N
SMILESCc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12
Storage condition2-8℃

Synonyms

L1E
B-Raf inhibitor 1
N-(4-Chlorophenyl)-6-methyl-N-[3-(1H-purin-6-yl)-2-pyridinyl]-1,5-isoquinolinediamine
1,5-Isoquinolinediamine, N-(4-chlorophenyl)-6-methyl-N-[3-(9H-purin-6-yl)-2-pyridinyl]-
3idp
pyridylpurine aminoisoquinoline,1
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