canertinib   

GtoPdb Ligand ID: 5675

Synonyms: CI 1033 | CI-1033 | PD 183805 dihydrochloride [6]
Compound class: Synthetic organic
Comment: Canertinib is an irreversible inhibitor which blocks signal transduction through all four members of the erbB family [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 88.61
Molecular weight 485.16
XLogP 3.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES C=CC(=O)Nc1cc2c(ncnc2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F
Isomeric SMILES C=CC(=O)Nc1cc2c(ncnc2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F
InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
InChI Key OMZCMEYTWSXEPZ-UHFFFAOYSA-N

Large-scale screening data

DiscoveRx KINOMEscan® screen
A screen of 72 inhibitors against 456 human kinases. Quantitative data were derived using DiscoveRx KINOMEscan® platform.
http://www.discoverx.com/services/drug-discovery-development-services/kinase-profiling/kinomescan
Reference: 2,8

Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action Value Parameter
epidermal growth factor receptor EGFR(T790M) Hs Inhibitor Inhibition 10.0 pKd
epidermal growth factor receptor EGFR(G719C) Hs Inhibitor Inhibition 9.9 pKd
epidermal growth factor receptor EGFR(L747-E749del, A750P) Hs Inhibitor Inhibition 9.8 pKd
epidermal growth factor receptor EGFR Hs Inhibitor Inhibition 9.7 pKd
epidermal growth factor receptor EGFR(G719S) Hs Inhibitor Inhibition 9.7 pKd
epidermal growth factor receptor EGFR(S752-I759del) Hs Inhibitor Inhibition 9.7 pKd
epidermal growth factor receptor EGFR(L861Q) Hs Inhibitor Inhibition 9.7 pKd
epidermal growth factor receptor EGFR(L858R) Hs Inhibitor Inhibition 9.6 pKd
epidermal growth factor receptor EGFR(E746-A750del) Hs Inhibitor Inhibition 9.6 pKd
epidermal growth factor receptor EGFR(L747-S752del, P753S) Hs Inhibitor Inhibition 9.6 pKd
Displaying the top 10 targets  View all targets in screen »