SELUMETINIB SULFATE

Search structure
Synonyms:
Status: Approved (2020)
Entry Type: Small molecule
Molecule Category: Salt
UNII: 807ME4B7IJ
Parent Compound: SELUMETINIB

Structure
InChI Key GRKFGZYYYYISDX-UHFFFAOYSA-N
Smile 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

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

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neurofibromatosis 1 4 D009456 FDA
Astrocytoma 3 D001254 ClinicalTrials
Pancreatic Neoplasms 2 D010190 ClinicalTrials
Melanoma 1 D008545 ClinicalTrials
Melanoma 1 D008545 ClinicalTrials

Related Entries

Scaffolds

Parent

Cross References

Resources Reference
ChEMBL CHEMBL2105684
EPA CompTox DTXSID40241430
FDA SRS 807ME4B7IJ
PubChem 16214875
SureChEMBL SCHEMBL2354340
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