SELUMETINIB SULFATE

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Synonyms
Status
Molecule Category Salt-form
UNII 807ME4B7IJ
EPA CompTox DTXSID40241430
Parent Compound: SELUMETINIB

Structure

InChI Key GRKFGZYYYYISDX-UHFFFAOYSA-N
Smiles Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21.O=S(=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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17BrClFN4O7S
Molecular Weight 555.77
AlogP 3.53
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 88.41
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Dual specificity mitogen-activated protein kinase kinase; MEK1/2 inhibitor INHIBITOR FDA

Target Conservation

Protein: Dual specificity mitogen-activated protein kinase kinase; MEK1/2
Description: Dual specificity mitogen-activated protein kinase kinase 2
Organism : Homo sapiens
P36507 ENSG00000126934
Protein: Dual specificity mitogen-activated protein kinase kinase; MEK1/2
Description: Dual specificity mitogen-activated protein kinase kinase 1
Organism : Homo sapiens
Q02750 ENSG00000169032

Cross References

Resources Reference
ChEMBL CHEMBL2105684
FDA SRS 807ME4B7IJ
PubChem 16214875
SureChEMBL SCHEMBL2354340
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