TQB3804   Click here for help

GtoPdb Ligand ID: 12983

Synonyms: compound 50 [PMID: 34323489] | Example 34 [WO2019015655] | TQB-3804
Compound class: Synthetic organic
Comment: TQB3804 is a fourth generation, ATP-competitive EGFR inhibitor [1]. It was designed to overcome EGFRC797S mutation-mediated resistance to third-generation irreversible inhibitors such as osimertinib.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 119.33
Molecular weight 694.61
XLogP 1.58
No. Lipinski's rules broken 2
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Canonical SMILES CC1=C(C=C(C(=C1)NC2=NC(=C(C=N2)Br)NC3=CC=C4C(=C3P(=O)(C)C)N=CC=N4)OC)N5CCC(CC5)N6CCN(C)CC6
Isomeric SMILES CC1=CC(=C(C=C1N2CCC(CC2)N3CCN(CC3)C)OC)NC4=NC=C(C(=N4)NC5=C(C6=NC=CN=C6C=C5)P(=O)(C)C)Br
InChI InChI=1S/C32H41BrN9O2P/c1-21-18-26(28(44-3)19-27(21)42-12-8-22(9-13-42)41-16-14-40(2)15-17-41)38-32-36-20-23(33)31(39-32)37-25-7-6-24-29(35-11-10-34-24)30(25)45(4,5)43/h6-7,10-11,18-20,22H,8-9,12-17H2,1-5H3,(H2,36,37,38,39)
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 9.7 – 9.8 pIC50 - 2
pIC50 9.8 (IC50 1.6x10-10 M) [2]
Description: Inhibition of EGFR L858R/T790M/C797S triple mutant
pIC50 9.7 (IC50 2.2x10-10 M) [2]
Description: Inhibition of EGFR Del19/T790M/C797S triple mutant