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B022

CAT: 0013-GTR19244327-05Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19244327-05Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
B022 is a potent and selective NF-κB-inducing kinase (NIK) inhibitor (Ki of 4.2 nM; IC50=15.1 nM) . B022 protects liver from toxin-induced inflammation, oxidative stress, and injury. B022 is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.
CAS Number
1202764-53-1
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 250 mg/mL (628.33 mM; Ultrasonic)
Smiles
CC (O) (C#Cc1ccc2CCN (c2c1) c1nc (N) ncc1Cl) c1nccs1
Molecular Formula
C19H16ClN5OS
Molecular Weight
397.88
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

4-(1-(2-Amino-5-chloropyrimidin-4-yl)indolin-6-yl)-2-(thiazol-2-yl)but-3-yn-2-ol
CAS Number1202764-53-1
PubChem CID58221879
IUPAC Name4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydroindol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
Molecular FormulaC19H16ClN5OS
Molecular Weight397.9
XLogP3
Topological Polar Surface Area116
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity611
SMILES
CC(C#CC1=CC2=C(CCN2C3=NC(=NC=C3Cl)N)C=C1)(C4=NC=CS4)O
InChI
InChI=1S/C19H16ClN5OS/c1-19(26,17-22-7-9-27-17)6-4-12-2-3-13-5-8-25(15(13)10-12)16-14(20)11-23-18(21)24-16/h2-3,7,9-11,26H,5,8H2,1H3,(H2,21,23,24)
InChIKey
OKFYOOFXVBCIIP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(1-(2-Amino-5-chloropyrimidin-4-yl)indolin-6-yl)-2-(thiazol-2-yl)but-3-yn-2-ol
CAS: 1202764-53-1
CID: 58221879
Formula: C19H16ClN5OS
MW: 397.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.9
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass397.0764090
Monoisotopic Mass397.0764090
Topological Polar Surface Area116 Ų
Heavy Atom Count27
Formal Charge0
Complexity611
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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