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NLRP3-IN-21

CAT: 0804-HY-149604-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-149604-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
NLRP3-IN-21 (compound L38) is a NLRP3 inflammasome inhibitor with inflammatory properties. NLRP3-IN-21 inhibits NLRP3 inflammasome activation and pyroptosis by suppressing gasdermin D cleavage, ASC oligomerization, and NLRP3 inflammasome assembly[1].
CAS Number
2956791-61-8
UNSPSC
12352005
Target
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-21.html
Purity
98.97
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C1N(N=C(N2C1=CC3=C2C=C(S3)Cl)C(C)C)CC4=NN=C(O4)C5=CC=C(N=C5Cl)C(F)(F)F
Molecular Formula
C20H13Cl2F3N6O2S
Molecular Weight
529.32
References & Citations
[1]Na Li, et al. Discovery of Triazinone Derivatives as Novel, Specific, and Direct NLRP3 Inflammasome Inhibitors for the Treatment of DSS-Induced Ulcerative Colitis. J Med Chem. 2023 Oct 12;66 (19) :13428-13451.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Nlrp3-IN-21
CAS Number2956791-61-8
PubChem CID169450674
IUPAC Name4-chloro-10-[[5-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
Molecular FormulaC20H13Cl2F3N6O2S
Molecular Weight529.3
XLogP5.3
Topological Polar Surface Area118
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity839
SMILES
CC(C)C1=NN(C(=O)C2=CC3=C(N21)C=C(S3)Cl)CC4=NN=C(O4)C5=C(N=C(C=C5)C(F)(F)F)Cl
InChI
InChI=1S/C20H13Cl2F3N6O2S/c1-8(2)17-29-30(19(32)11-5-12-10(31(11)17)6-14(21)34-12)7-15-27-28-18(33-15)9-3-4-13(20(23,24)25)26-16(9)22/h3-6,8H,7H2,1-2H3
InChIKey
LBCNPILPPQLOKG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nlrp3-IN-21
CAS: 2956791-61-8
CID: 169450674
Formula: C20H13Cl2F3N6O2S
MW: 529.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight529.3
XLogP35.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass528.0149847
Monoisotopic Mass528.0149847
Topological Polar Surface Area118 Ų
Heavy Atom Count34
Formal Charge0
Complexity839
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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