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NLRP3-IN-15

CAT: 0804-HY-149122Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-149122Size:1 Each
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Description
NLRP3-IN-15 is a potent and selective NLRP3 inflammasome inhibitor. NLRP3-IN-15 inhibits IL-1β release with an IC50 of 0.114 μM. NLRP3-IN-15 can be used for the research of inflammation[1].
CAS Number
2767369-71-9
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-15.html
Solubility
10 mM in DMSO
Smiles
CC1=C2C=CC3=C(C2=CC=C1)C(C(C4=C3OC5=C4CCN(C5)CCO)=O)=O
Molecular Formula
C22H19NO4
Molecular Weight
361.39
References & Citations
[1]Li J, et al. Scaffold Hybrid of the Natural Product Tanshinone I with Piperidine for the Discovery of a Potent NLRP3 Inflammasome Inhibitor. J Med Chem. 2023 Feb 23;66 (4) :2946-2963.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
NLRP3

Chemical Information

Nlrp3-IN-15
CAS Number2767369-71-9
PubChem CID168006890
IUPAC Name6-(2-hydroxyethyl)-18-methyl-3-oxa-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),14,16,18,20-heptaene-11,12-dione
Molecular FormulaC22H19NO4
Molecular Weight361.4
XLogP2.6
Topological Polar Surface Area70.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity621
SMILES
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC5=C4CCN(C5)CCO
InChI
InChI=1S/C22H19NO4/c1-12-3-2-4-14-13(12)5-6-16-18(14)20(25)21(26)19-15-7-8-23(9-10-24)11-17(15)27-22(16)19/h2-6,24H,7-11H2,1H3
InChIKey
GCYKCXXLWUWUFQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nlrp3-IN-15
CAS: 2767369-71-9
CID: 168006890
Formula: C22H19NO4
MW: 361.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight361.4
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass361.13140809
Monoisotopic Mass361.13140809
Topological Polar Surface Area70.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity621
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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