1.0 2016-05-22 06:51:37 UTC 2026-08-19 18:45:15 UTC Selumetinib SmallMolecule Selumetinib belongs to the benzimidazoles, a class of organoheterocyclic compounds within the organic compounds. It has a chemical formula of C17H15BrClFN4O3 and an average molecular weight of 457.68 g/mol. This compound is found in or released from two recorded sources: electrical and electronic equipment, specifically electric hearing aids, and healthcare, pharmaceuticals and veterinary products, specifically antineoplastic agents. The recorded route of exposure for this substance is oral. At the molecular level, selumetinib acts on two recorded protein targets, serving as an inhibitor of dual specificity mitogen-activated protein kinase kinase 1 (MAP2K1) and dual specificity mitogen-activated protein kinase kinase 2 (MAP2K2). Regarding its health effects, selumetinib is used as a treatment for breast cancer (PMC11537572). Additionally, the compound is noted to have a therapeutic effect on pain (PMC7609673). C17H15BrClFN4O3 457.68 456.000009 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboximidic acid 6-[(4-bromo-2-chlorophenyl)amino]-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,3-benzodiazole-5-carboximidic acid 606143-52-6 CN1C=NC2=C1C=C(C(O)=NOCCO)C(NC1=C(Cl)C=C(Br)C=C1)=C2F InChI=1S/C17H15BrClFN4O3/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/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) CYOHGALHFOKKQC-UHFFFAOYSA-N Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles Amino acids and derivatives Aniline and substituted anilines Aryl bromides Aryl chlorides Aryl fluorides Azacyclic compounds Bromobenzenes Chlorobenzenes Heteroaromatic compounds Hydrocarbon derivatives N-substituted imidazoles Organic oxides Organobromides Organochlorides Organofluorides Organopnictogen compounds Primary alcohols Secondary amines Vinylogous amides Alcohol Amine Amino acid or derivatives Aniline or substituted anilines Aromatic heteropolycyclic compound Aryl bromide Aryl chloride Aryl fluoride Aryl halide Azacycle Azole Benzenoid Benzimidazole Bromobenzene Carboxylic acid derivative Chlorobenzene Halobenzene Heteroaromatic compound Hydrocarbon derivative Imidazole Monocyclic benzene moiety N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organobromide Organochloride Organofluoride Organohalogen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Secondary amine Vinylogous amide Aromatic heteropolycyclic compounds Detected and Not Quantified Selumetinib Drug Metabolism Action Pathway SMP0144758 logp 4.27 logp 3.73 ALOGPS logs -4.03 ALOGPS solubility 4.24e-02 g/l ALOGPS logp 3.41 ChemAxon pka_strongest_acidic 6.49 ChemAxon pka_strongest_basic 5.43 ChemAxon iupac 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboximidic acid ChemAxon average_mass 457.68 ChemAxon mono_mass 456.000009 ChemAxon smiles CN1C=NC2=C1C=C(C(O)=NOCCO)C(NC1=C(Cl)C=C(Br)C=C1)=C2F ChemAxon formula C17H15BrClFN4O3 ChemAxon inchi InChI=1S/C17H15BrClFN4O3/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/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) ChemAxon inchikey CYOHGALHFOKKQC-UHFFFAOYSA-N ChemAxon polar_surface_area 91.9 ChemAxon refractivity 103.13 ChemAxon polarizability 41.11 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72710164a0> DB11689 10127622 BE0000870 BE0004744