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Keap1-Nrf2-IN-14

CAT: 0804-HY-151362-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-151362-01Size: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-14 (compound 20c) is a KEAP1-NRF2 inhibitor that effectively disrupts the KEAP1-NRF2 interaction (IC50=75 nM) with a Kd value of 24 nM for KEAP1. Keap1-Nrf2-IN-14 induces the expression of NRF2 target genes and enhances the downstream antioxidant and anti-inflammatory activities. Keap1-Nrf2-IN-14 can be used in the study of oxidative stress-related inflammation[1].
CAS Number
1928782-31-3
UNSPSC
12352005
Target
Keap1-Nrf2; Reactive Oxygen Species (ROS)
Type
Reference compound
Related Pathways
Immunology/Inflammation; Metabolic Enzyme/Protease; NF-κB
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/keap1-nrf2-in-14.html
Purity
98.08
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(O)C(OC1=C2C=CC=CC2=C(N(CC(O)=O)S(=O)(C3=C(C)C=C(C)C=C3C)=O)C=C1)C4=CC=C(OC)C=C4
Molecular Formula
C30H29NO8S
Molecular Weight
563.62
References & Citations
[1]Lu M C, et al. Discovery of 2-oxy-2-phenylacetic acid substituted naphthalene sulfonamide derivatives as potent KEAP1-NRF2 protein-protein interaction inhibitors for inflammatory conditions. European Journal of Medicinal Chemistry, 2020, 207: 112734.
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-14
CAS Number1928782-31-3
PubChem CID154584181
IUPAC Name2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetic acid
Molecular FormulaC30H29NO8S
Molecular Weight563.6
XLogP5.8
Topological Polar Surface Area139
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count40
Formal Charge0
Complexity963
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CC(=O)O)C2=CC=C(C3=CC=CC=C32)OC(C4=CC=C(C=C4)OC)C(=O)O)C
InChI
InChI=1S/C30H29NO8S/c1-18-15-19(2)29(20(3)16-18)40(36,37)31(17-27(32)33)25-13-14-26(24-8-6-5-7-23(24)25)39-28(30(34)35)21-9-11-22(38-4)12-10-21/h5-16,28H,17H2,1-4H3,(H,32,33)(H,34,35)
InChIKey
SNWXNMFUFJGUTF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Keap1-Nrf2-IN-14
CAS: 1928782-31-3
CID: 154584181
Formula: C30H29NO8S
MW: 563.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight563.6
XLogP35.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass563.16138806
Monoisotopic Mass563.16138806
Topological Polar Surface Area139 Ų
Heavy Atom Count40
Formal Charge0
Complexity963
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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