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Keap1-Nrf2-IN-9

CAT: 0804-HY-147517-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-147517-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Keap1-Nrf2-IN-9 (Compound 11) is a potent Keap1-Nrf2 PPI (Keap1-Nrf2 protein-protein interaction) inhibitor with an IC50 of 0.575 μM. Keap1-Nrf2-IN-9 increases the expression of Nrf2 target genes including heme oxygenase 1 (Hmox1), glutathione S-transferase P (GstP), and glutamate-cysteine ligase catalytic (Gclc) and modulatory (Gclm) subunits. Keap1-Nrf2-IN-9 shows no cytotoxic activity in ARPE19 cells[1].
CAS Number
2769963-24-6
UNSPSC
12352005
Target
Keap1-Nrf2
Type
Reference compound
Related Pathways
NF-κB
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/keap1-nrf2-in-9.html
Purity
98.52
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=S(N(CC(O)=O)C1=CC=C(N(CC(O)=O)S(=O)(C2=CC=C(OC)C=C2)=O)C=C1OCC3=CC=CC=C3)(C4=CC=C(OC)C=C4)=O
Molecular Formula
C31H30N2O11S2
Molecular Weight
670.71
References & Citations
[1]Georgakopoulos N, et al. Phenyl Bis-Sulfonamide Keap1-Nrf2 Protein-Protein Interaction Inhibitors with an Alternative Binding Mode. J Med Chem. 2022 May 26;65 (10) :7380-7398.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Keap1-Nrf2-IN-9
CAS Number2769963-24-6
PubChem CID139582005
IUPAC Name2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonyl-3-phenylmethoxyanilino]acetic acid
Molecular FormulaC31H30N2O11S2
Molecular Weight670.7
XLogP3.9
Topological Polar Surface Area194
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Heavy Atom Count46
Formal Charge0
Complexity1200
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
InChI
InChI=1S/C31H30N2O11S2/c1-42-24-9-13-26(14-10-24)45(38,39)32(19-30(34)35)23-8-17-28(29(18-23)44-21-22-6-4-3-5-7-22)33(20-31(36)37)46(40,41)27-15-11-25(43-2)12-16-27/h3-18H,19-21H2,1-2H3,(H,34,35)(H,36,37)
InChIKey
WLXLBNHWWYEQCG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Keap1-Nrf2-IN-9
CAS: 2769963-24-6
CID: 139582005
Formula: C31H30N2O11S2
MW: 670.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight670.7
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Exact Mass670.12910212
Monoisotopic Mass670.12910212
Topological Polar Surface Area194 Ų
Heavy Atom Count46
Formal Charge0
Complexity1200
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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