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NecroX-7

CAT: 0931-T9948-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T9948-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1120332-55-9
Target
TNF, NADPH-oxidase, Reactive Oxygen Species, TLR, Interleukin, ROS
Related Pathways
Metabolism, Immunology/Inflammation, NF-κB, Apoptosis
Purity
0.9822
Bioactivity
NecroX-7 (LC-280126) is a potent free radical scavenger and HMGB1 (high-mobility group box 1) inhibitor. It serves as an antidote to acetaminophen toxicity and exerts a protective effect by preventing HMGB1 release in ischemia/reperfusion injury. Additionally, NecroX-7 inhibits HMGB1-induced release of TNF and IL-6 and the expression of TLR-4 and receptor for advanced glycation end products. This compound may be used for graft-versus-host disease (GVHD) research [1].
Smiles
N(C1=C2C(C=C(N2)C3=CC=CC=C3)=CC(CN4CCS(=O)(=O)CC4)=C1)C5CCOCC5
Molecular Formula
C24H29N3O3S
Molecular Weight
439.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Necrox-7
CAS Number1120332-55-9
PubChem CID44187164
IUPAC Name5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(oxan-4-yl)-2-phenyl-1H-indol-7-amine
Molecular FormulaC24H29N3O3S
Molecular Weight439.6
XLogP3.1
Topological Polar Surface Area82.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity671
SMILES
C1COCCC1NC2=CC(=CC3=C2NC(=C3)C4=CC=CC=C4)CN5CCS(=O)(=O)CC5
InChI
InChI=1S/C24H29N3O3S/c28-31(29)12-8-27(9-13-31)17-18-14-20-16-22(19-4-2-1-3-5-19)26-24(20)23(15-18)25-21-6-10-30-11-7-21/h1-5,14-16,21,25-26H,6-13,17H2
InChIKey
UZRCNCPUOFYHRB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Necrox-7
CAS: 1120332-55-9
CID: 44187164
Formula: C24H29N3O3S
MW: 439.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight439.6
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass439.19296297
Monoisotopic Mass439.19296297
Topological Polar Surface Area82.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity671
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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