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NLRP3 antagonist 1

CAT: 0804-HY-143563-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-143563-01Size:5 mg
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Description
NLRP3 antagonist 1 is a potent antagonist of NLRP3. NLRP3 is mainly expressed in macrophages and neutrophils and is involved in the body's intrinsic immunity against pathogenic infections and stress injury. NLRP3 antagonist 1 has the potential for the research of cancer disease (extracted from patent WO2021114691A1, compound 3) [1].
CAS Number
2454017-83-3
UNSPSC
12352005
Target
NOD-like Receptor (NLR)
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/nlrp3-antagonist-1.html
Concentration
10mM
Purity
98.86
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O[C@@H]1[C@H](NC2=C3C=CC(C4=NNC=C4)=CC3=NC(N)=N2)CCC1
Molecular Formula
C16H18N6O
Molecular Weight
310.35
References & Citations
[1]Zejin You, et al. Nitrogen-containing and cyclic compounds, their preparation methods and uses. Patent WO2021114691A1.
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 antagonist 1
CAS Number2454017-83-3
PubChem CID154649383
IUPAC Namecis-(1S,2R)-2-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]cyclopentan-1-ol
Molecular FormulaC16H18N6O
Molecular Weight310.35
XLogP1.8
Topological Polar Surface Area113
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity410
SMILES
C1C[C@H]([C@H](C1)O)NC2=NC(=NC3=C2C=CC(=C3)C4=CC=NN4)N
InChI
InChI=1S/C16H18N6O/c17-16-20-13-8-9(11-6-7-18-22-11)4-5-10(13)15(21-16)19-12-2-1-3-14(12)23/h4-8,12,14,23H,1-3H2,(H,18,22)(H3,17,19,20,21)/t12-,14+/m1/s1
InChIKey
VVVAZTNDJMQDEL-OCCSQVGLSA-N
Chemical Structure
2D Structure
2D structure of NLRP3 antagonist 1
CAS: 2454017-83-3
CID: 154649383
Formula: C16H18N6O
MW: 310.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight310.35
XLogP31.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass310.15420922
Monoisotopic Mass310.15420922
Topological Polar Surface Area113 Ų
Heavy Atom Count23
Formal Charge0
Complexity410
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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