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NLRP3 antagonist 1

CAT: 0931-T60756-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T60756-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2454017-83-3
Target
Others, NOD-like Receptor (NLR)
Related Pathways
Others, Immunology/Inflammation
Bioactivity
NLRP3 antagonist 1 shows potential for the cancer research that is a potent NLRP3 antagonist. NLRP3 is involved in the body's intrinsic immunity against stress injury and pathogenic infections that is mainly expressed in macrophages and neutrophils [1].
Smiles
N(C=1C2=C(C=C(C=C2)C=3C=CNN3)N=C(N)N1)[C@H]4[C@@H](O)CCC4
Molecular Formula
C16H18N6O
Molecular Weight
310.35
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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