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KI696 isomer (Standard)

CAT: 0804-HY-101140ARSize: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-101140ARSize:1 Each
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Description
KI696 isomer (Standard) is the analytical standard of KI696 isomer. This product is intended for research and analytical applications. KI696 isomer is the less active isomer of KI696 (HY-101140). KI696 is a high affinity probe that disrupts the Keap1/NRF2 interaction[1].
CAS Number
1799974-69-8
Target
Keap1-Nrf2; Reference Standards
Related Pathways
NF-κB; Others
Field of Research
Metabolic Disease; Inflammation/Immunology
Smiles
COC1=C(N2C)C(N=N2)=CC([C@@H](C3=CC(CN(C[C@H]4C)S(=O)(C5=CC=CC=C5O4)=O)=C(C)C=C3)CC(O)=O)=C1
Molecular Formula
C28H30N4O6S
Molecular Weight
550.63
References & Citations
[1]Davies TG, et al. Monoacidic Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery. J Med Chem. 2016 Apr 28;59 (8) :3991-4006.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

KI696 isomer
CAS Number1799974-69-8
PubChem CID118169940
IUPAC Name(3R)-3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
Molecular FormulaC28H30N4O6S
Molecular Weight550.6
XLogP3.5
Topological Polar Surface Area132
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity962
SMILES
C[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)[C@@H](CC(=O)O)C4=CC5=C(C(=C4)OC)N(N=N5)C)C
InChI
InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22-/m1/s1
InChIKey
ZDNGJXBUEQNFBQ-XMSQKQJNSA-N
Chemical Structure
2D Structure
2D structure of KI696 isomer
CAS: 1799974-69-8
CID: 118169940
Formula: C28H30N4O6S
MW: 550.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight550.6
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass550.18860586
Monoisotopic Mass550.18860586
Topological Polar Surface Area132 Ų
Heavy Atom Count39
Formal Charge0
Complexity962
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
M32981-01KI696 isomer
A21924-10KI696 isomer 10mg
A21924-1KI696 isomer 1mg
A21924-100KI696 isomer 100mg
A21924-50KI696 isomer 50mg
A21924-25KI696 isomer 25mg
A21924-5KI696 isomer 5mg
A21924-10mM-DKI696 isomer 10mM * 1mL in DMSO
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GTR19244385-01KI696

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