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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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)
Selectivity at catalytic receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
epidermal growth factor receptor Hs Inhibitor Inhibition 9.6 pIC50 - 1
pIC50 9.6 (IC50 2.8x10-10 M) [1]
Description: Inhibition potency in a biochemical assay with EGFRDel19/T790M/C797S.