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Chemical structure of KI696

GC31321

KI696

Also known as (3S)-3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid

KI696 is a high affinity probe that disrupts the Keap1/NRF2 interaction

ChemicalCAS1799974-70-1MW550.63FormulaC28H30N4O6S
CAS number
1799974-70-1
Molecular weight
550.63
Formula
C28H30N4O6S
Solubility
DMSO ： 125 mg/mL (227·01 mM)
InChIKey
ZDNGJXBUEQNFBQ-GCJKJVERSA-N
Catalogue number
GC31321
Brand
GLPBIO
Computed properties PubChem CID 118170767 · XLogP 3.5 · TPSA 132 Ų · H-bond donors 1
XLogP
3.5
TPSA
132 Ų
H-bond donors
1
H-bond acceptors
9
Rotatable bonds
7
Heavy atoms
39

SMILES C[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)[C@H](CC(=O)O)C4=CC5=C(C(=C4)OC)N(N=N5)C)C

Computed descriptors from PubChem (CID 118170767), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Documents
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