CH7233163   Click here for help

GtoPdb Ligand ID: 12985

Synonyms: CH-7233163
PDB Ligand
Compound class: Synthetic organic
Comment: CH7233163 is a is a fourth generation EGFR inhibitor [1]. It overcomes osimertinib resistance to the EGFRDel19/T790M/C797S triple mutation.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 126.18
Molecular weight 669.72
XLogP 3.51
No. Lipinski's rules broken 2
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Canonical SMILES CC(C)N1C2=C(C=NC(=C2)NC3=CC=NC(=N3)C4=CN(N=C4)S(=O)(=O)C5CC5)C6=C(C=C(C=C61)N7CCN(C)CC7)OCC(F)(F)F
Isomeric SMILES CC(C)N1C2=CC(=NC=C2C3=C1C=C(C=C3OCC(F)(F)F)N4CCN(CC4)C)NC5=NC(=NC=C5)C6=CN(N=C6)S(=O)(=O)C7CC7
InChI InChI=1S/C31H34F3N9O3S/c1-19(2)43-24-14-28(38-27-6-7-35-30(39-27)20-15-37-42(17-20)47(44,45)22-4-5-22)36-16-23(24)29-25(43)12-21(41-10-8-40(3)9-11-41)13-26(29)46-18-31(32,33)34/h6-7,12-17,19,22H,4-5,8-11,18H2,1-3H3,(H,35,36,38,39)
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Molecular structure representations generated using Open Babel