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Selumetinib sulfate

CAT: 0957-E6024-01Size: 50 mgDry Ice: NoHazardous: No
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Description
Selumetinib sulfate (AZD6244 sulfate, ARRY-142886 sulfate) is an oral, non-ATP-competitive inhibitor of MEK1/2, with an IC50 of 14 nmol/L against purified MEK1. It exhibits an anti-tumor effect in the HT-29 xenograft model and is used to treat cancer and inflammation.
CAS Number
943332-08-9
Synonyms
AZD6244 sulfate, ARRY-142886 sulfate
Target
MEK
Activity
Protein Tyrosine Kinase
Molecular Formula
C17H15BrClFN4O3.H2O4S

Chemical Information

Selumetinib Sulfate

Selumetinib Sulfate is the sulfate salt of selumetinib, an orally active, small molecule with potential antineoplastic activity. Selumetinib is an ATP-independent inhibitor of mitogen-activated protein kinase kinase (MEK or MAPK/ERK kinase) 1 and 2. MEK 1 and 2 are dual specificity kinases that are essential mediators in the activation of the RAS/RAF/MEK/ERK pathway, are often upregulated in various cancer cells, and are drivers of diverse cellular responses, including proliferation. Inhibition of both MEK1 and 2 by selumetinib prevents the activation of MEK1/2 dependent effector proteins and transcription factors, thereby leading to an inhibition of cellular proliferation in various cancers.

CAS Number943332-08-9
PubChem CID16214875
IUPAC Name6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide;sulfuric acid
Molecular FormulaC17H17BrClFN4O7S
Molecular Weight555.8
Topological Polar Surface Area171
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity604
SMILES
CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCO.OS(=O)(=O)O
InChI
InChI=1S/C17H15BrClFN4O3.H2O4S/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19;1-5(2,3)4/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26);(H2,1,2,3,4)
InChIKey
GRKFGZYYYYISDX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Selumetinib Sulfate
CAS: 943332-08-9
CID: 16214875
Formula: C17H17BrClFN4O7S
MW: 555.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight555.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass553.96739
Monoisotopic Mass553.96739
Topological Polar Surface Area171 Ų
Heavy Atom Count32
Formal Charge0
Complexity604
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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