Selumetinib

C₁₇H₁₅BrClFN₄O₃CAS 606143-52-6457.68 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Oxime Secondary amine

Properties

Molecular formula: C₁₇H₁₅BrClFN₄O₃
Molar mass: 457.68 g/mol
Exact mass: 456.0000 Da
logP: 4.10Crippen estimate
Polar surface area: 91.9 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 6

Hazards

Danger

H302 Harmful if swallowed40% of notifiers
H317 May cause an allergic skin reaction80% of notifiers
H318 Causes serious eye damage60% of notifiers
H361 Suspected of damaging fertility or the unborn child80% of notifiers
H361f Suspected of damaging fertility20% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure80% of notifiers
H411 Toxic to aquatic life with long lasting effects60% of notifiers
H413 May cause long lasting harmful effects to aquatic life20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P318, P319, P321, P330, P333+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

606143-52-6

SMILES

Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(O)=NOCCO)cc21

InChIKey

CYOHGALHFOKKQC-UHFFFAOYSA-N

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)

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Names and synonyms

10 names

1H-Benzimidazole-6-carboxamide, 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-
5-[(4-Bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide
ARRY 142886
AZD 6244
NSC 741O78
G 00039805
6-(4-Bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide
Koselugo
AZD6244
AZD-6244

Work with Selumetinib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Binimetinib606143-89-984 % similar Methyl 5-amino-4-fluoro-1-methyl-1H-benzimidazole-6-carboxylate918321-20-733 % similar 5-Bromo-1-methyl-1H-1,3-benzodiazole53484-15-431 % similar N-((2R)-2,3-Dihydroxypropoxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)benzamide391210-10-931 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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