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Keap1-Nrf2-IN-10

CAT: 0804-HY-147548Size: 1 EachDry Ice: NoHazardous: No
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Description
Keap1-Nrf2-IN-10 (compound 15) is a potent NQO1 inducer. Keap1-Nrf2-IN-10 inhibits oxidative stress by decreasing the levels of MDA, ROS, NQO1 in the liver for gamma-irradiated mice. Keap1-Nrf2-IN-10 improves the survival of gamma-irradiated mice[1].
CAS Number
2445349-54-0
UNSPSC
12352005
Target
Quinone Reductase; Reactive Oxygen Species (ROS)
Type
Reference compound
Related Pathways
Immunology/Inflammation; Metabolic Enzyme/Protease; NF-κB
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/keap1-nrf2-in-10.html
Solubility
10 mM in DMSO
Smiles
COC1=CC(NC(CSC2=NC3=C(C=C(C=C3C(N2C4=CC=C(C=C4)S(N)(=O)=O)=O)I)I)=O)=CC(OC)=C1OC
Molecular Formula
C25H22I2N4O7S2
Molecular Weight
808.40
References & Citations
[1]Soliman AM, et al. Radiomodulatory effect of a non-electrophilic NQO1 inducer identified in a screen of new 6, 8-diiodoquinazolin-4 (3H) -ones carrying a sulfonamide moiety. Eur J Med Chem. 2020 Aug 15;200:112467.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Keap1-Nrf2-IN-10
CAS Number2445349-54-0
PubChem CID162667379
IUPAC Name2-[6,8-diiodo-4-oxo-3-(4-sulfamoylphenyl)quinazolin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
Molecular FormulaC25H22I2N4O7S2
Molecular Weight808.4
XLogP4.1
Topological Polar Surface Area183
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count40
Formal Charge0
Complexity1040
SMILES
COC1=CC(=CC(=C1OC)OC)NC(=O)CSC2=NC3=C(C=C(C=C3I)I)C(=O)N2C4=CC=C(C=C4)S(=O)(=O)N
InChI
InChI=1S/C25H22I2N4O7S2/c1-36-19-10-14(11-20(37-2)23(19)38-3)29-21(32)12-39-25-30-22-17(8-13(26)9-18(22)27)24(33)31(25)15-4-6-16(7-5-15)40(28,34)35/h4-11H,12H2,1-3H3,(H,29,32)(H2,28,34,35)
InChIKey
AHGRGGWBXKWJMR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Keap1-Nrf2-IN-10
CAS: 2445349-54-0
CID: 162667379
Formula: C25H22I2N4O7S2
MW: 808.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight808.4
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass807.90194
Monoisotopic Mass807.90194
Topological Polar Surface Area183 Ų
Heavy Atom Count40
Formal Charge0
Complexity1040
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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