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Nrf2-IN-3

CAT: 1410-M37217-02Size: 1 mL x 10 mM in DMSODry Ice: NoHazardous: No
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CAT#:1410-M37217-02Size:1 mL x 10 mM in DMSO
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Nrf2-IN-3 is a mKEAP1-selective NRF2 inhibitor that selectively binds KEAP1 mutants and restores their NRF2 inhibitory function by repairing the disrupted KEAP1/NRF2 interaction, and selectively sensitizes cisplatin in xenografts of mouse mKEAP1 cancer cells.
CAS Number
6325-13-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
442.53
Molecular Formula
C22H26N4O4S
Notes
Research use only, not for human use.
Receptor
Nrf2

Chemical Information

Nrf2-IN-3
CAS Number6325-13-9
PubChem CID135606081
IUPAC NameN-[(E)-(2-hydroxyphenyl)methylideneamino]-4-[4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]sulfanylbutanamide
Molecular FormulaC22H26N4O4S
Molecular Weight442.5
XLogP2.6
Topological Polar Surface Area149
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count31
Formal Charge0
Complexity552
SMILES
C1=CC=C(C(=C1)/C=N/NC(=O)CCCSCCCC(=O)N/N=C/C2=CC=CC=C2O)O
InChI
InChI=1S/C22H26N4O4S/c27-19-9-3-1-7-17(19)15-23-25-21(29)11-5-13-31-14-6-12-22(30)26-24-16-18-8-2-4-10-20(18)28/h1-4,7-10,15-16,27-28H,5-6,11-14H2,(H,25,29)(H,26,30)/b23-15+,24-16+
InChIKey
MWGPMYRFUXZJAS-DFEHQXHXSA-N
Chemical Structure
2D Structure
2D structure of Nrf2-IN-3
CAS: 6325-13-9
CID: 135606081
Formula: C22H26N4O4S
MW: 442.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.5
XLogP32.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass442.16747650
Monoisotopic Mass442.16747650
Topological Polar Surface Area149 Ų
Heavy Atom Count31
Formal Charge0
Complexity552
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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