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(S) -NIK SMI1

CAT: 0804-HY-112433A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-112433A-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(S) -NIK SMI1 is the isomer of NIK SMI1 , and can be used as an experimental control. NIK SMI1 is a potent, selective NF-κB inducing kinase (NIK) inhibitor, which inhibits NIK-catalyzed hydrolysis of ATP to ADP with IC50 of 0.23±0.17 nM.
CAS Number
2984765-48-0
UNSPSC
12352005
Target
NF-κB
Type
Reference compound
Related Pathways
NF-κB
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/s-nik-smi1.html
Concentration
10mM
Purity
99.28
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(N)C1=NC(C2=CC=CC(C#C[C@@]3(O)CCN(C)C3=O)=C2)=CC(OC)=C1
Molecular Formula
C20H19N3O4
Molecular Weight
365.38
References & Citations
[1]Blaquiere N, et al. Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-κB Inducing Kinase. J Med Chem. 2018 Aug 9;61 (15) :6801-6813.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(S)-Nik smi1
CAS Number2984765-48-0
PubChem CID134817169
IUPAC Name6-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-methoxypyridine-2-carboxamide
Molecular FormulaC20H19N3O4
Molecular Weight365.4
XLogP0.9
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity654
SMILES
CN1CC[C@@](C1=O)(C#CC2=CC(=CC=C2)C3=NC(=CC(=C3)OC)C(=O)N)O
InChI
InChI=1S/C20H19N3O4/c1-23-9-8-20(26,19(23)25)7-6-13-4-3-5-14(10-13)16-11-15(27-2)12-17(22-16)18(21)24/h3-5,10-12,26H,8-9H2,1-2H3,(H2,21,24)/t20-/m1/s1
InChIKey
LQSHXYHWYGKAMX-HXUWFJFHSA-N
Chemical Structure
2D Structure
2D structure of (S)-Nik smi1
CAS: 2984765-48-0
CID: 134817169
Formula: C20H19N3O4
MW: 365.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight365.4
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass365.13755610
Monoisotopic Mass365.13755610
Topological Polar Surface Area106 Ų
Heavy Atom Count27
Formal Charge0
Complexity654
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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