Molecule ID: 10288191

IUPAC Name: 6-(4-bromo-2-fluoroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide

Description: The molecule is a member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-fluorophenyl)nitrilo, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor (IC50= 12 nM). Approved by the FDA for the treatment of patients with unresectable or metastatic melanoma with a BRAF V600E or V600K mutation in combination with encorafenib. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzimidazoles, a member of bromobenzenes, a member of monofluorobenzenes, a hydroxamic acid ester and a secondary amino compound.

SMILES: Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(O)=NOCCO)cc21

SELFIES: [C][N][C][=N][C][=C][Branch1][C][F][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][=C][Branch1][#Branch2][C][Branch1][C][O][=N][O][C][C][O][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2]

InChI: InChI=1S/C17H15BrF2N4O3/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)

Molecular Properties:
- Polar Surface Area: 88.4 Ų
- LogP: 3.1