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NLRP3-IN-58

CAT: 0804-HY-168561Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-168561Size:1 Each
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Description
NLRP3-IN-58 (Compound DS15) is an inhibitor for the activation of NLRP3 inflammasome with an IC50 of 3.85 μM, and inhibits 33% IL-1β release at a concentration of 10 μM[1].
CAS Number
2956014-05-2
UNSPSC
12352101
Target
Interleukin Related; NOD-like Receptor (NLR)
Type
Reference compound
Related Pathways
Immunology/Inflammation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/nlrp3-in-58.html
Smiles
O=C(NC1=CC=CC(S(=O)(NC2=CC=CC=C2)=O)=C1)CC3=CNC4=CC(Cl)=CC=C34
Molecular Formula
C22H18ClN3O3S
Molecular Weight
439.91
References & Citations
[1]El-Sayed S, et al., Virtual screening-led design of inhibitor scaffolds for the NLRP3 inflammasome. Bioorg Chem. 2024 Oct 22;153:107909.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Nlrp3-IN-58
CAS Number2956014-05-2
PubChem CID172432002
IUPAC Name2-(6-chloro-1H-indol-3-yl)-N-[3-(phenylsulfamoyl)phenyl]acetamide
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.9
XLogP4
Topological Polar Surface Area99.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity692
SMILES
C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)NC(=O)CC3=CNC4=C3C=CC(=C4)Cl
InChI
InChI=1S/C22H18ClN3O3S/c23-16-9-10-20-15(14-24-21(20)12-16)11-22(27)25-18-7-4-8-19(13-18)30(28,29)26-17-5-2-1-3-6-17/h1-10,12-14,24,26H,11H2,(H,25,27)
InChIKey
YVGCNJKXZQAWIA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nlrp3-IN-58
CAS: 2956014-05-2
CID: 172432002
Formula: C22H18ClN3O3S
MW: 439.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight439.9
XLogP34
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass439.0757403
Monoisotopic Mass439.0757403
Topological Polar Surface Area99.4 Ų
Heavy Atom Count30
Formal Charge0
Complexity692
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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