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NLRP3-IN-81

CAT: 0931-T210731-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T210731-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2922814-85-3
Target
Interleukin, Caspase, Pyroptosis, NOD-like Receptor (NLR)
Related Pathways
Apoptosis, Immunology/Inflammation, Proteases/Proteasome
Bioactivity
NLRP3-IN-81 (N102) is an inhibitor capable of crossing the blood-brain barrier, effectively countering NLRP3 inflammasome-dependent pyroptosis with an EC50 of 0.029 μM for Nigericin-induced pyroptosis. It significantly suppresses caspase-1 activation and IL-1β release that depend on NLRP3. Additionally, NLRP3-IN-81 disrupts the interaction between NLRP3 and the adaptor protein ASC, while inhibiting ASC oligomerization. This compound is applicable in research on pyroptosis-related diseases, such as inflammatory bowel disease and type 2 diabetes.
Smiles
O=S(=O)(C1=NN=C(C=C1)C=2C=CC(=CC2O)C(F)(F)F)C3CCCC3
Molecular Formula
C16H15F3N2O3S
Molecular Weight
372.36
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-(6-Cyclopentylsulfonylpyridazin-3-yl)-5-(trifluoromethyl)phenol
CAS Number2922814-85-3
PubChem CID178203322
IUPAC Name2-(6-cyclopentylsulfonylpyridazin-3-yl)-5-(trifluoromethyl)phenol
Molecular FormulaC16H15F3N2O3S
Molecular Weight372.4
XLogP2.9
Topological Polar Surface Area88.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity558
SMILES
C1CCC(C1)S(=O)(=O)C2=NN=C(C=C2)C3=C(C=C(C=C3)C(F)(F)F)O
InChI
InChI=1S/C16H15F3N2O3S/c17-16(18,19)10-5-6-12(14(22)9-10)13-7-8-15(21-20-13)25(23,24)11-3-1-2-4-11/h5-9,11,22H,1-4H2
InChIKey
GTEPLEZLAFGXPB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(6-Cyclopentylsulfonylpyridazin-3-yl)-5-(trifluoromethyl)phenol
CAS: 2922814-85-3
CID: 178203322
Formula: C16H15F3N2O3S
MW: 372.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.4
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass372.07554800
Monoisotopic Mass372.07554800
Topological Polar Surface Area88.5 Ų
Heavy Atom Count25
Formal Charge0
Complexity558
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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