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NLRP3-IN-25

CAT: 0804-HY-155463-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-155463-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
NLRP3-IN-25 (compound 32) is an orally available NLRP3 inhibitor with anti-inflammatory activity. NLRP3-IN-25 attenuates renal injury in doxorubicin-induced glomerulonephritis in mice. NLRP3-IN-25 inhibits IL-1β secretion in THP-1 cells with an IC50 of 21 nM[1].
CAS Number
2660230-90-8
UNSPSC
12352005
Target
Interleukin Related; NOD-like Receptor (NLR)
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/nlrp3-in-25.html
Purity
99.78
Solubility
DMSO : 175 mg/mL (ultrasonic)
Smiles
O=C(C1=COC(NC2=CC(C(F)(F)F)=CC=C2C)=N1)NS(=O)(N3CCOCCC3)=O
Molecular Formula
C17H19F3N4O5S
Molecular Weight
448.42
References & Citations
[1]Ohba Y et al. Discovery of Novel NLRP3 Inflammasome Inhibitors Composed of an Oxazole Scaffold Bearing an Acylsulfamide[J]. ACS Medicinal Chemistry Letters, 2023.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Nlrp3-IN-25
CAS Number2660230-90-8
PubChem CID156548931
IUPAC Name2-[2-methyl-5-(trifluoromethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
Molecular FormulaC17H19F3N4O5S
Molecular Weight448.4
XLogP2.5
Topological Polar Surface Area122
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity702
SMILES
CC1=C(C=C(C=C1)C(F)(F)F)NC2=NC(=CO2)C(=O)NS(=O)(=O)N3CCCOCC3
InChI
InChI=1S/C17H19F3N4O5S/c1-11-3-4-12(17(18,19)20)9-13(11)21-16-22-14(10-29-16)15(25)23-30(26,27)24-5-2-7-28-8-6-24/h3-4,9-10H,2,5-8H2,1H3,(H,21,22)(H,23,25)
InChIKey
AXBUEIBPZRUIGE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nlrp3-IN-25
CAS: 2660230-90-8
CID: 156548931
Formula: C17H19F3N4O5S
MW: 448.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.4
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass448.10282538
Monoisotopic Mass448.10282538
Topological Polar Surface Area122 Ų
Heavy Atom Count30
Formal Charge0
Complexity702
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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