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Chemical structure of IRE1α kinase-IN-2

GC64232

IRE1α kinase-IN-2

Also known as 1-[4-(8-amino-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl)naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea

IRE1α kinase-IN-2 is a potent IRE1α kinase inhibitor, with an EC50 of 0·82 μM· IRE1α kinase-IN-2 inhibits IRE1α kinase autophosphorylation (IC50=3·12 μM)· IRE1α kinase-IN-2 inhibits XBP1 mRNA splicing in the WT cell lines

ChemicalCAS1414938-21-8MW504.51FormulaC27H23F3N6O
CAS number
1414938-21-8
Molecular weight
504.51
Formula
C27H23F3N6O
InChIKey
MEJKZYOOTMLMBA-UHFFFAOYSA-N
Catalogue number
GC64232
Brand
GLPBIO
Computed properties PubChem CID 60196244 · XLogP 6 · TPSA 97.3 Ų · H-bond donors 3
XLogP
6
TPSA
97.3 Ų
H-bond donors
3
H-bond acceptors
7
Rotatable bonds
4
Heavy atoms
37

SMILES CC(C)C1=NC(=C2N1C=CN=C2N)C3=CC=C(C4=CC=CC=C43)NC(=O)NC5=CC=CC(=C5)C(F)(F)F

Computed descriptors from PubChem (CID 60196244), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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