mifanertinib   Click here for help

GtoPdb Ligand ID: 12380

Synonyms: compound Ie/Example 5 [WO2013135176A1] | mefatinib [1]
Compound class: Synthetic organic
Comment: This is the chemical structure for the INN mifanertinib. The structure is claimed in patent WO2020011020A1 as the dimaleate salt (mefatinib). It is a covalent (irreversible), ATP-competitive inhibitor of the EGFR tyrosine kinase, and it is intended for antineoplastic potential [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 79.38
Molecular weight 465.12
XLogP 3.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN(C/C=C/C(=O)Nc1cc2c(ncnc2cc1OC(F)F)Nc1ccc(c(c1)Cl)F)C
Isomeric SMILES CN(C)C/C=C/C(=O)Nc1c(cc2c(c1)c(ncn2)Nc1cc(c(cc1)F)Cl)OC(F)F
InChI InChI=1S/C21H19ClF3N5O2/c1-30(2)7-3-4-19(31)29-17-9-13-16(10-18(17)32-21(24)25)26-11-27-20(13)28-12-5-6-15(23)14(22)8-12/h3-6,8-11,21H,7H2,1-2H3,(H,29,31)(H,26,27,28)/b4-3+
InChI Key QPACRWFSFWQNOZ-ONEGZZNKSA-N