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NLRP3-IN-43

CAT: 0931-T88442-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T88442-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2769903-01-5
Target
NOD-like Receptor (NLR)
Related Pathways
Immunology/Inflammation
Bioactivity
NLRP3-IN-43 (compound II-8) is an effective inhibitor of NLRP3 inflammasome activation, capable of binding to the LRR domain and disrupting the NLRP3-NEK7 interaction.
Smiles
O=C(C1=CC=C(C=C1)CN2C(=NC=3C=CN=CC32)SCC4CCCCC4)N5CCNCC5
Molecular Formula
C25H31N5OS
Molecular Weight
449.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Nlrp3-IN-43
CAS Number2769903-01-5
PubChem CID170050271
IUPAC Name[4-[[2-(cyclohexylmethylsulfanyl)imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]-piperazin-1-ylmethanone
Molecular FormulaC25H31N5OS
Molecular Weight449.6
XLogP4
Topological Polar Surface Area88.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity601
SMILES
C1CCC(CC1)CSC2=NC3=C(N2CC4=CC=C(C=C4)C(=O)N5CCNCC5)C=NC=C3
InChI
InChI=1S/C25H31N5OS/c31-24(29-14-12-26-13-15-29)21-8-6-19(7-9-21)17-30-23-16-27-11-10-22(23)28-25(30)32-18-20-4-2-1-3-5-20/h6-11,16,20,26H,1-5,12-15,17-18H2
InChIKey
LBBAPVUSTPVTAQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nlrp3-IN-43
CAS: 2769903-01-5
CID: 170050271
Formula: C25H31N5OS
MW: 449.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.6
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass449.22493180
Monoisotopic Mass449.22493180
Topological Polar Surface Area88.4 Ų
Heavy Atom Count32
Formal Charge0
Complexity601
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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Alternative Products

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GTR19237046-01NLRP3-IN-43
QY-E06005Human NLRP3 Inflammasome (NLRP3)
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