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Selnoflast calcium

CAT: 0013-GTR19231047-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231047-02Size:50 mg
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Description
Selnoflast calcium (example 6) is a selective NLRP3 inflammasome inhibitor. It is a research chemical used in both in vitro and in vivo studies to investigate NLRP3-driven inflammatory pathways in diseases such as gout, atherosclerosis, and Alzheimer's.
CAS Number
2887416-19-3
Field of Research
Immunology & Inflammation
Smiles
N (C (NS (=O) (=O) C1CCN (CC) CC1) =O) C2=C3C (=CC4=C2CCC4) CCC3.[Ca]
Molecular Formula
C20H29N3O3S.xCa
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Selnoflast calcium
CAS Number2887416-19-3
PubChem CID170902049
IUPAC Namecalcium (1-ethylpiperidin-4-yl)sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylazanidylcarbonyl)azanide
Molecular FormulaC20H27CaN3O3S
Molecular Weight429.6
Topological Polar Surface Area64.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity619
SMILES
CCN1CCC(CC1)S(=O)(=O)[N-]C(=O)[N-]C2=C3CCCC3=CC4=C2CCC4.[Ca+2]
InChI
InChI=1S/C20H28N3O3S.Ca/c1-2-23-11-9-16(10-12-23)27(25,26)22-20(24)21-19-17-7-3-5-14(17)13-15-6-4-8-18(15)19;/h13,16H,2-12H2,1H3,(H-,21,22,24);/q-1;+2/p-1
InChIKey
MHTAPQJTFMBVEU-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Selnoflast calcium
CAS: 2887416-19-3
CID: 170902049
Formula: C20H27CaN3O3S
MW: 429.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass429.1399038
Monoisotopic Mass429.1399038
Topological Polar Surface Area64.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity619
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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