BI-4020   Click here for help

GtoPdb Ligand ID: 12984

Synonyms: BI4020
PDB Ligand
Compound class: Synthetic organic
Comment: BI-4020 is a fourth generation macrocyclic EGFR inhibitor [1]. It was designed to overcome EGFRC797S mutation-mediated resistance to third-generation irreversible inhibitors such as osimertinib. BI-4020 has a a noncovalent, wild-type EGFR sparing mode of action.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 88.37
Molecular weight 542.68
XLogP 2.2
No. Lipinski's rules broken 1
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Canonical SMILES C[C@@H]1CCCOC2=C(C=NN2C)C3=NC(=CC(=C3)C(=O)NC4=NC5=C(C=C(C=C5)CN6CCN(C)CC6)N4C1)C
Isomeric SMILES C[C@@H]1CCCOC2=C(C=NN2C)C3=NC(=CC(=C3)C(=O)NC4=NC5=C(N4C1)C=C(C=C5)CN6CCN(CC6)C)C
InChI InChI=1S/C30H38N8O2/c1-20-6-5-13-40-29-24(17-31-36(29)4)26-16-23(14-21(2)32-26)28(39)34-30-33-25-8-7-22(15-27(25)38(30)18-20)19-37-11-9-35(3)10-12-37/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,33,34,39)/t20-/m1/s1
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Molecular structure representations generated using Open Babel