mubritinib   

GtoPdb Ligand ID: 6011

Synonyms: TAK 165 | TAK-165 | TAK165
Compound class: Synthetic organic
Comment: Mubritinib is a reversible inhibitor of EGFR and HER2. This compound is a Phase I clinical candidate.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 65.97
Molecular weight 468.18
XLogP 5.37
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES FC(c1ccc(cc1)C=Cc1occ(n1)COc1ccc(cc1)CCCCn1nncc1)(F)F
Isomeric SMILES FC(c1ccc(cc1)/C=C/c1occ(n1)COc1ccc(cc1)CCCCn1nncc1)(F)F
InChI InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+
InChI Key ZTFBIUXIQYRUNT-MDWZMJQESA-N
Selectivity at catalytic receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
erb-b2 receptor tyrosine kinase 2 Hs Inhibitor Inhibition 8.2 pIC50 - 3
pIC50 8.2 (IC50 6x10-9 M) [3]
Description: Measuring tyrosine phosphorylation of HER2 in human bladder cancer cell lineT24.