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Keap1-Nrf2-IN-12

CAT: 0804-HY-150578Size: 1 EachDry Ice: NoHazardous: No
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Description
Keap1-Nrf2-IN-12 is a potent Keap1-Nrf2 inhibitor with an IC50 value of 2.30 μM. Keap1-Nrf2-IN-12 shows metabolic stability in human liver microsomes[1].
CAS Number
2250082-04-1
UNSPSC
12352005
Target
Keap1-Nrf2
Type
Reference compound
Related Pathways
NF-κB
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/keap1-nrf2-in-12.html
Solubility
10 mM in DMSO
Smiles
O=S(N(CC(O)=O)CC1=CC=CC=C1CN(CC(O)=O)S(=O)(C2=CC=C(OC)C=C2)=O)(C3=CC=C(OC)C=C3)=O
Molecular Formula
C26H28N2O10S2
Molecular Weight
592.64
References & Citations
[1]Abed DA, et al. Discovery of disubstituted xylylene derivatives as small molecule direct inhibitors of Keap1-Nrf2 protein-protein interaction. Bioorg Med Chem. 2020 Mar 15;28 (6) :115343.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Keap1-Nrf2-IN-12
CAS Number2250082-04-1
PubChem CID145952882
IUPAC Name2-[[2-[[carboxymethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]acetic acid
Molecular FormulaC26H28N2O10S2
Molecular Weight592.6
XLogP2.3
Topological Polar Surface Area185
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Heavy Atom Count40
Formal Charge0
Complexity956
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=C2CN(CC(=O)O)S(=O)(=O)C3=CC=C(C=C3)OC)CC(=O)O
InChI
InChI=1S/C26H28N2O10S2/c1-37-21-7-11-23(12-8-21)39(33,34)27(17-25(29)30)15-19-5-3-4-6-20(19)16-28(18-26(31)32)40(35,36)24-13-9-22(38-2)10-14-24/h3-14H,15-18H2,1-2H3,(H,29,30)(H,31,32)
InChIKey
SFWZWTSGQYFZGB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Keap1-Nrf2-IN-12
CAS: 2250082-04-1
CID: 145952882
Formula: C26H28N2O10S2
MW: 592.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight592.6
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass592.11853744
Monoisotopic Mass592.11853744
Topological Polar Surface Area185 Ų
Heavy Atom Count40
Formal Charge0
Complexity956
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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