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NP3-562

CAT: 0013-GTR19234877-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234877-01Size:25 mg
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Description
NP3-562 is a potent, orally bioavailable tricyclic NLRP3 inflammasome inhibitor with an IC50 of 214 nM. In vivo, oral administration (30 mg/kg) significantly reduces IL-1β levels in a murine acute peritonitis model, supporting its utility for researching NLRP3-driven pathologies.
CAS Number
2409825-32-5
Field of Research
Immunology & Inflammation
Smiles
C (C) (C) (O) C=1N2C3=C (C=C2C (=O) N (CC (N[C@H]4CN (C) CCC4) =O) N1) SC (Cl) =C3
Molecular Formula
C19H24ClN5O3S
Molecular Weight
437.94
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-[(3R)-1-methylpiperidin-3-yl]acetamide
CAS Number2409825-32-5
PubChem CID146308190
IUPAC Name2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-[(3R)-1-methylpiperidin-3-yl]acetamide
Molecular FormulaC19H24ClN5O3S
Molecular Weight437.9
XLogP2.3
Topological Polar Surface Area118
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity720
SMILES
CC(C)(C1=NN(C(=O)C2=CC3=C(N21)C=C(S3)Cl)CC(=O)N[C@@H]4CCCN(C4)C)O
InChI
InChI=1S/C19H24ClN5O3S/c1-19(2,28)18-22-24(10-16(26)21-11-5-4-6-23(3)9-11)17(27)13-7-14-12(25(13)18)8-15(20)29-14/h7-8,11,28H,4-6,9-10H2,1-3H3,(H,21,26)/t11-/m1/s1
InChIKey
AXAOJXUYQVCGBD-LLVKDONJSA-N
Chemical Structure
2D Structure
2D structure of 2-[4-chloro-12-(2-hydroxypropan-2-yl)-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl]-N-[(3R)-1-methylpiperidin-3-yl]acetamide
CAS: 2409825-32-5
CID: 146308190
Formula: C19H24ClN5O3S
MW: 437.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight437.9
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass437.1288385
Monoisotopic Mass437.1288385
Topological Polar Surface Area118 Ų
Heavy Atom Count29
Formal Charge0
Complexity720
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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