Metabolomics Structure Database

 
MW REGNO: 152804
Common Name:Selumetinib
Systematic Name:5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide
Synonyms:Sélumétinib; Selumetinib; Selumetinibum [PubChem Synonyms]
Exact Mass:
456.0000 (neutral)    Calculate m/z:
Formula:C17H15BrClFN4O3
InChIKey:CYOHGALHFOKKQC-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Benzimidazoles [C0000294]
ClassyFire subclass:Benzimidazoles [C0000294]
SMILES:C[n]1c[n]c2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO
Studies:-

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References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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