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Keap1-Nrf2-IN-17

CAT: 0804-HY-162096Size: 1 EachDry Ice: NoHazardous: No
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Description
Keap1-Nrf2-IN-17 (compound 18) is a potent inhibitor of Keap1-Nrf2 protein-protein interaction[1].
CAS Number
3042821-85-9
UNSPSC
12352005
Target
Keap1-Nrf2
Type
Reference compound
Related Pathways
NF-κB
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/keap1-nrf2-in-17.html
Solubility
10 mM in DMSO
Smiles
O=C(O)CN(S(=O)(C1=CC=C(C)C=C1)=O)C2=C3C(C=CC=C3)=C(N(S(=O)(C4=CC=C(C)C=C4)=O)CC(O)=O)C=C2OCC(O)=O
Molecular Formula
C30H28N2O11S2
Molecular Weight
656.68
References & Citations
[1]Sumi Lee, et al. Structural modification of C2-substituents on 1,4-bis (arylsulfonamido) benzene or naphthalene-N, N′-diacetic acid derivatives as potent inhibitors of the Keap1-Nrf2 protein-protein interaction. Eur J Med Chem. 2023 Dec 27:265:116104.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Keap1-Nrf2-IN-17
CAS Number3042821-85-9
PubChem CID170453169
IUPAC Name2-[[3-(carboxymethoxy)-4-[carboxymethyl-(4-methylphenyl)sulfonylamino]naphthalen-1-yl]-(4-methylphenyl)sulfonylamino]acetic acid
Molecular FormulaC30H28N2O11S2
Molecular Weight656.7
XLogP4.1
Topological Polar Surface Area213
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count13
Heavy Atom Count45
Formal Charge0
Complexity1260
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)O)C2=CC(=C(C3=CC=CC=C32)N(CC(=O)O)S(=O)(=O)C4=CC=C(C=C4)C)OCC(=O)O
InChI
InChI=1S/C30H28N2O11S2/c1-19-7-11-21(12-8-19)44(39,40)31(16-27(33)34)25-15-26(43-18-29(37)38)30(24-6-4-3-5-23(24)25)32(17-28(35)36)45(41,42)22-13-9-20(2)10-14-22/h3-15H,16-18H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)
InChIKey
HSKNRAQRJUMEIL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Keap1-Nrf2-IN-17
CAS: 3042821-85-9
CID: 170453169
Formula: C30H28N2O11S2
MW: 656.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight656.7
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count13
Exact Mass656.11345206
Monoisotopic Mass656.11345206
Topological Polar Surface Area213 Ų
Heavy Atom Count45
Formal Charge0
Complexity1260
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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