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Chemical structure of (Rac)-JBJ-04-125-02

GC60411

(Rac)-JBJ-04-125-02

Also known as 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

(Rac)-JBJ-04-125-02 is the racemate of JBJ-04-125-02· JBJ-04-125-02 is a potent, mutant-selective, allosteric and orally active EGFR inhibitor with an IC50 of 0·26 nM for EGFRL858R/T790M

ChemicalCAS2140807-05-0MW543.61FormulaC29H26FN5O3S
CAS number
2140807-05-0
Molecular weight
543.61
Formula
C29H26FN5O3S
InChIKey
VHQVOTINPRYDAO-UHFFFAOYSA-N
Catalogue number
GC60411
Brand
GLPBIO
Computed properties PubChem CID 132020316 · XLogP 3.8 · TPSA 126 Ų · H-bond donors 3
XLogP
3.8
TPSA
126 Ų
H-bond donors
3
H-bond acceptors
8
Rotatable bonds
6
Heavy atoms
39

SMILES C1CN(CCN1)C2=CC=C(C=C2)C3=CC4=C(CN(C4=O)C(C5=C(C=CC(=C5)F)O)C(=O)NC6=NC=CS6)C=C3

Computed descriptors from PubChem (CID 132020316), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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