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NLRP3-IN-NBC6

CAT: 0804-HY-131040Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-131040Size:1 mg
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Description
NLRP3-IN-NBC6 is a potent, selective NLRP3 inflammasome inhibitor (IC50= 574 nM) that acts independently of Ca2+. NLRP3-IN-NBC6 inhibits Nigericin -induced inflammasome activation in THP-1 cells and Imiquimod (HY-B0180) -induced IL-1β release from LPS-primed bone marrow-derived macrophages (BMDMs).
CAS Number
2068818-02-8
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-nbc6.html
Purity
99.40
Solubility
10 mM in DMSO
Smiles
CC(C1=C(N[B-](C2=CC=CC=C2)([O+]=C1N)C3=CC=CC=C3)C(Cl)(Cl)Cl)=O
Molecular Formula
C18H16BCl3N2O2
Molecular Weight
409.50
References & Citations
[1]Baldwin AG, et al. Boron-Based Inhibitors of the NLRP3 Inflammasome. Cell Chem Biol. 2017;24 (11) :1321-1335.e5.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
NLRP3

Chemical Information

Nlrp3-IN-nbc6
CAS Number2068818-02-8
PubChem CID145237739
IUPAC Name1-[6-amino-2,2-diphenyl-4-(trichloromethyl)-1-oxa-3-azonia-2-boranuidacyclohexa-3,5-dien-5-yl]ethanone
Molecular FormulaC18H16BCl3N2O2
Molecular Weight409.5
Topological Polar Surface Area66.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity600
SMILES
[B-]1([NH+]=C(C(=C(O1)N)C(=O)C)C(Cl)(Cl)Cl)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C18H16BCl3N2O2/c1-12(25)15-16(18(20,21)22)24-19(26-17(15)23,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,24H,23H2,1H3
InChIKey
VKECODDKRKQJNM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nlrp3-IN-nbc6
CAS: 2068818-02-8
CID: 145237739
Formula: C18H16BCl3N2O2
MW: 409.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass408.037041
Monoisotopic Mass408.037041
Topological Polar Surface Area66.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity600
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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