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Keap1-Nrf2-IN-15

CAT: 0804-HY-149245Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-149245Size:1 Each
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Description
Keap1-Nrf2-IN-15 (Compound 24a) is a potent Keap1-Nrf2 protein-protein interaction inhibitor with IC50s of 77 nM and 2.5 nM in FP assay and TR-FRET assay, respectively[1].
CAS Number
2456295-45-5
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-15.html
Solubility
10 mM in DMSO
Smiles
COC1=CC=C(C=C1)S(=O)(N(C2=CC(CCCN3C(C4=C(C3=O)C=CC=C4)=O)=C(C5=CC=CC=C52)N(S(=O)(C6=CC=C(C=C6)OC)=O)CC(O)=O)CC(O)=O)=O
Molecular Formula
C39H35N3O12S2
Molecular Weight
801.84
References & Citations
[1]Abed DA, et al. Optimization of the C2 substituents on the 1,4-bis (arylsulfonamido) naphthalene-N, N'-diacetic acid scaffold for better inhibition of Keap1-Nrf2 protein-protein interaction. Eur J Med Chem. 2023 Apr 5;252:115302.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Keap1-Nrf2-IN-15
CAS Number2456295-45-5
PubChem CID155007330
IUPAC Name2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
Molecular FormulaC39H35N3O12S2
Molecular Weight801.8
XLogP5
Topological Polar Surface Area222
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count16
Heavy Atom Count56
Formal Charge0
Complexity1610
SMILES
COC1=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)OC)CCCN5C(=O)C6=CC=CC=C6C5=O
InChI
InChI=1S/C39H35N3O12S2/c1-53-26-13-17-28(18-14-26)55(49,50)41(23-35(43)44)34-22-25(8-7-21-40-38(47)32-11-5-6-12-33(32)39(40)48)37(31-10-4-3-9-30(31)34)42(24-36(45)46)56(51,52)29-19-15-27(54-2)16-20-29/h3-6,9-20,22H,7-8,21,23-24H2,1-2H3,(H,43,44)(H,45,46)
InChIKey
NRGDPQSGSQBMPD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Keap1-Nrf2-IN-15
CAS: 2456295-45-5
CID: 155007330
Formula: C39H35N3O12S2
MW: 801.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight801.8
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count16
Exact Mass801.16621591
Monoisotopic Mass801.16621591
Topological Polar Surface Area222 Ų
Heavy Atom Count56
Formal Charge0
Complexity1610
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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