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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel