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Necrosulfonamide-d4

CAT: 0804-HY-100573S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-100573S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Necrosulfonamide-d4 is the deuterium labeled Necrosulfonamide. Necrosulfonamide is a MLKL and Gasdermin D (GSDMD) inhibitor, capable of separately inhibiting necroptosis and pyroptosis of cells. Necrosulfonamide does not affect the activation of upstream signals, but specifically inhibits the downstream executor oligomerization step. Necrosulfonamide reduces the expression of the key kinases NLRP3 and caspase-1 involved in necroptosis and pyroptosis, activate the Nrf2 pathway and the downstream antioxidant enzymes, and also downregulates a variety of inflammatory factors. Necrosulfonamide plays significant roles in various diseases such as neurodegenerative diseases (such as Parkinson’s disease), tissue damage and ischemia-reperfusion injury, inflammatory bowel disease, osteoarthritis and fracture repair, and hair loss by regulating two important programmed necrosis pathways.
CAS Number
1795144-22-7
UNSPSC
12352005
Target
Caspase; Heme Oxygenase (HO) ; Integrin; Isotope-Labeled Compounds; Keap1-Nrf2; Mixed Lineage Kinase; Necroptosis; NO Synthase; NOD-like Receptor (NLR) ; Pyroptosis; TNF Receptor
Type
Isotope-Labeled Compounds
Related Pathways
Apoptosis; Cytoskeleton; Immunology/Inflammation; MAPK/ERK Pathway; Metabolic Enzyme/Protease; NF-κB; Others
Field of Research
Endocrinology; Metabolic Disease; Inflammation/Immunology; Neurological Disease; Cardiovascular Disease
Purity
99.26
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
COC1=NC=CN=C1NS(=O)(C2=C([2H])C([2H])=C(C([2H])=C2[2H])NC(/C=C/C3=CC=C([N+]([O-])=O)S3)=O)=O
Molecular Formula
C18H11D4N5O6S2
Molecular Weight
465.50
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Sun L, et al. Mixed lineage kinase domain-like protein mediates necrosis signaling downstream of RIP3 kinase. Cell. 2012;148 (1-2) :213-227.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Necrosulfonamide-d4
CAS Number1795144-22-7
PubChem CID71750974
IUPAC Name(E)-3-(5-nitrothiophen-2-yl)-N-[2,3,5,6-tetradeuterio-4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]prop-2-enamide
Molecular FormulaC18H15N5O6S2
Molecular Weight465.5
XLogP2.5
Topological Polar Surface Area193
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity760
SMILES
[2H]C1=C(C(=C(C(=C1NC(=O)/C=C/C2=CC=C(S2)[N+](=O)[O-])[2H])[2H])S(=O)(=O)NC3=NC=CN=C3OC)[2H]
InChI
InChI=1S/C18H15N5O6S2/c1-29-18-17(19-10-11-20-18)22-31(27,28)14-6-2-12(3-7-14)21-15(24)8-4-13-5-9-16(30-13)23(25)26/h2-11H,1H3,(H,19,22)(H,21,24)/b8-4+/i2D,3D,6D,7D
InChIKey
FNPPHVLYVGMZMZ-GTQWLDGCSA-N
Chemical Structure
2D Structure
2D structure of Necrosulfonamide-d4
CAS: 1795144-22-7
CID: 71750974
Formula: C18H15N5O6S2
MW: 465.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight465.5
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass465.07148255
Monoisotopic Mass465.07148255
Topological Polar Surface Area193 Ų
Heavy Atom Count31
Formal Charge0
Complexity760
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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