JBJ-04-125-02   Click here for help

GtoPdb Ligand ID: 12982

PDB Ligand
Compound class: Synthetic organic
Comment: JBJ-04-125-02 is a fourth generation EGFR inhibitor [1]. It has an allosteric mode of action, and acts synergistically with the ATP-competitive inhibitor osimertinib.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 122.57
Molecular weight 543.61
XLogP 0.85
No. Lipinski's rules broken 1
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Canonical SMILES C1=C(C=C2C(=C1)CN([C@H](C3=CC(=CC=C3O)F)C(=O)NC4=NC=CS4)C2=O)C5=CC=C(C=C5)N6CCNCC6
Isomeric SMILES C1CN(CCN1)C2=CC=C(C=C2)C3=CC4=C(CN(C4=O)[C@H](C5=C(C=CC(=C5)F)O)C(=O)NC6=NC=CS6)C=C3
InChI InChI=1S/C29H26FN5O3S/c30-21-5-8-25(36)24(16-21)26(27(37)33-29-32-11-14-39-29)35-17-20-2-1-19(15-23(20)28(35)38)18-3-6-22(7-4-18)34-12-9-31-10-13-34/h1-8,11,14-16,26,31,36H,9-10,12-13,17H2,(H,32,33,37)/t26-/m1/s1
1. To C, Jang J, Chen T, Park E, Mushajiang M, De Clercq DJH, Xu M, Wang S, Cameron MD, Heppner DE et al.. (2019)
Single and Dual Targeting of Mutant EGFR with an Allosteric Inhibitor.
Cancer Discov, 9 (7): 926-943. [PMID:31092401]