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Chemical structure of NLRP3-IN-13

GC69572

NLRP3-IN-13

Also known as 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]acetamide

NLRP3-IN-13 (compound C77 in reference patent) is an effective selective NLRP3 inhibitor (IC50: 2·1 μM)· It inhibits NLRP3 and NLRC4 inflammasomes, and suppresses IL-1β production mediated by NLRP3· NLRP3-IN-13 also inhibits NLRP3 ATPase activity· It can be used for research on neuroinflammatory diseases

ChemicalCAS1704638-35-6MW365.41FormulaC19H15N3O3S
CAS number
1704638-35-6
Molecular weight
365.41
Formula
C19H15N3O3S
Solubility
DMSO : 50 mg/mL (136·83 mM; Need ultrasonic)
InChIKey
HUHGLJIKNHWNBN-UHFFFAOYSA-N
Catalogue number
GC69572
Brand
GLPBIO
Computed properties PubChem CID 86265099 · XLogP 2.4 · TPSA 99.8 Ų · H-bond donors 1
XLogP
2.4
TPSA
99.8 Ų
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
5
Heavy atoms
26

SMILES C1=CC=C2C(=C1)N(C(=O)O2)CC(=O)NCC3=CC(=CN=C3)C4=CSC=C4

Computed descriptors from PubChem (CID 86265099), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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