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NLRP3 agonist 1

CAT: 0804-HY-156413-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-156413-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
NLRP3 agonist 1 (Compound 23) is an orally active NLRP3 agonist. NLRP3 agonist 1 can activate the enzyme Caspase-1 to cleave pro-IL-1β and pro-IL-18 proinflammatory cytokines into their mature forms[1].
CAS Number
2454019-69-1
UNSPSC
12352005
Target
Caspase; NOD-like Receptor (NLR)
Type
Reference compound
Related Pathways
Apoptosis; Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/nlrp3-agonist-1.html
Purity
99.47
Solubility
DMSO : 100 mg/mL (ultrasonic; warming; heat to 80°C)
Smiles
NC1=NC(NC2(C)CC2)=C3C(C=C(C=C3)C4=NNC=C4)=N1
Molecular Formula
C15H16N6
Molecular Weight
280.33
References & Citations
[1]O' Donovan DH, et, al. Discovery and characterisation of quinazolines and 8-Azaquinazolines as NLRP3 agonists with oral bioavailability in mice. Bioorg Med Chem Lett. 2023 Oct 12:96:129518.
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
Caspase 1

Chemical Information

NLRP3 agonist 1
CAS Number2454019-69-1
PubChem CID154649381
IUPAC Name4-N-(1-methylcyclopropyl)-7-(1H-pyrazol-5-yl)quinazoline-2,4-diamine
Molecular FormulaC15H16N6
Molecular Weight280.33
XLogP2.2
Topological Polar Surface Area92.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity384
SMILES
CC1(CC1)NC2=NC(=NC3=C2C=CC(=C3)C4=CC=NN4)N
InChI
InChI=1S/C15H16N6/c1-15(5-6-15)20-13-10-3-2-9(11-4-7-17-21-11)8-12(10)18-14(16)19-13/h2-4,7-8H,5-6H2,1H3,(H,17,21)(H3,16,18,19,20)
InChIKey
KNPJIDCHCYGPIK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of NLRP3 agonist 1
CAS: 2454019-69-1
CID: 154649381
Formula: C15H16N6
MW: 280.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight280.33
XLogP32.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass280.14364454
Monoisotopic Mass280.14364454
Topological Polar Surface Area92.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity384
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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