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NIC-0102

CAT: 0013-GTR19186431-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19186431-01Size:25 mg
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Description
NIC-0102 is an orally bioavailable proteasome inhibitor with a pIC50 of 7.55, demonstrating specific activity against NLRP3 inflammasome activation. This small molecule is a valuable research tool for investigating NLRP3-driven pathologies in both cellular and animal models of inflammatory disease.
CAS Number
2806031-94-5
Field of Research
Immunology & Inflammation, Protein Biochemistry
Smiles
C (N[C@@H] (CC1=CC=CC=C1) C (N[C@@H] (CC (C) C) B (O) O) =O) (=O) C2=C (F) C=CC=C2F
Molecular Formula
C21H25BF2N2O4
Molecular Weight
418.24
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 164946740
CAS Number2806031-94-5
PubChem CID164946740
IUPAC Name[(1R)-1-[[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
Molecular FormulaC21H25BF2N2O4
Molecular Weight418.2
Topological Polar Surface Area98.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity551
SMILES
B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=C(C=CC=C2F)F)(O)O
InChI
InChI=1S/C21H25BF2N2O4/c1-13(2)11-18(22(29)30)26-20(27)17(12-14-7-4-3-5-8-14)25-21(28)19-15(23)9-6-10-16(19)24/h3-10,13,17-18,29-30H,11-12H2,1-2H3,(H,25,28)(H,26,27)/t17-,18-/m0/s1
InChIKey
QTRFWSIBLJYXFJ-ROUUACIJSA-N
Chemical Structure
2D Structure
2D structure of CID 164946740
CAS: 2806031-94-5
CID: 164946740
Formula: C21H25BF2N2O4
MW: 418.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass418.1875438
Monoisotopic Mass418.1875438
Topological Polar Surface Area98.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity551
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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