Molecule ID: 11237762

IUPAC Name: 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;methanesulfonic acid

Description: The molecule is a methanesulfonate salt obtained by reaction of lenvatinib with one molar equivalent of methanesulfonic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, a fibroblast growth factor receptor antagonist, an orphan drug, a vascular endothelial growth factor receptor antagonist and an antineoplastic agent. It contains a lenvatinib(1+).

SMILES: COc1cc2nccc(Oc3ccc(NC(O)=NC4CC4)c(Cl)c3)c2cc1C(=N)O.CS(=O)(=O)O

SELFIES: [C][O][C][=C][C][=N][C][=C][C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][N][N][C][Branch1][C][O][=N][C][C][C][Ring1][Ring1][C][Branch1][C][Cl][=C][Ring1][=C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C][=Branch1][C][=N][O].[C][S][=Branch1][C][=O][=Branch1][C][=O][O]

InChI: InChI=1S/C21H19ClN4O4.CH4O3S/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11;1-5(2,3)4/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28);1H3,(H,2,3,4)

Molecular Properties:
- Polar Surface Area: 178.0 Ų
- LogP: nan