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Chemical structure of Keap1-Nrf2-IN-9

GC75349

Keap1-Nrf2-IN-9

Also known as 2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid

Keap1-Nrf2-IN-9 (compound 11) is a potent Keap1-Nrf2 PPI (Keap1-Nrf2 protein?protein interaction) inhibitor with an IC50 of 0·575 ?M

ChemicalCAS2769963-24-6MW670.71FormulaC31H30N2O11S2
CAS number
2769963-24-6
Molecular weight
670.71
Formula
C31H30N2O11S2
Solubility
DMSO： 100 mg/mL (149·10 mM; Need ultrasonic)
InChIKey
WLXLBNHWWYEQCG-UHFFFAOYSA-N
Catalogue number
GC75349
Brand
GLPBIO
Computed properties PubChem CID 139582005 · XLogP 3.9 · TPSA 194 Ų · H-bond donors 2
XLogP
3.9
TPSA
194 Ų
H-bond donors
2
H-bond acceptors
13
Rotatable bonds
15
Heavy atoms
46

SMILES COC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)O)C2=CC(=C(C=C2)N(CC(=O)O)S(=O)(=O)C3=CC=C(C=C3)OC)OCC4=CC=CC=C4

Computed descriptors from PubChem (CID 139582005), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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