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WS6

CAT: 0804-HY-12461-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-12461-02Size:10 mg
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Description
WS6 is an IkB kinase and EBP1 inhibitor, with IC50 values of 0.24 nM, 0.21 nM, and 40.48 nM in MV4-11, MOLM13, and K562 cells, respectively. WS6 promotes the proliferation of alpha and beta cells in the pancreas, has antioxidant and anti-inflammatory activities, and can alleviate depression like behavior in rats[1][2][4].
CAS Number
1421227-53-3
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
EGFR; FLT3; GABA Receptor; IKK; PI3K
Type
Reference compound
Related Pathways
JAK/STAT Signaling; Membrane Transporter/Ion Channel; Neuronal Signaling; NF-κB; PI3K/Akt/mTOR; Protein Tyrosine Kinase/RTK
Applications
COVID-19-immunoregulation
Field of Research
Metabolic Disease; Inflammation/Immunology; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/WS6.html
Purity
99.94
Solubility
DMSO : ≥ 100 mg/mL
Smiles
O=C(NC1=CC=C(CN2CCN(C)CC2)C(C(F)(F)F)=C1)CC3=CC=C(OC4=NC=NC(NC(C5CC5)=O)=C4)C=C3
Molecular Formula
C29H31F3N6O3
Molecular Weight
568.59
Precautions
H302, H315, H319, H335
References & Citations
[1]Boerner BP, George NM, Mir SU, Sarvetnick NE. WS6 induces both alpha and beta cell proliferation without affecting differentiation or viability. Endocr J. 2015;62 (4) :379-86. |[2]Zhang H, et al. WS6 Induces Adult Hippocampal Neurogenesis in Correlation to its Antidepressant Effect on the Alleviation of Depressive-like Behaviors of Rats. Neuroscience. 2021 Oct 1;473:119-129.|[3]Massudi H, et al. Inhibitors of the Oncogenic PA2G4-MYCN Protein-Protein Interface. Cancers (Basel) . 2023 Mar 17;15 (6) :1822. |[4]Bregante J, et al. Efficacy and Synergy of Small Molecule Inhibitors Targeting FLT3-ITD+ Acute Myeloid Leukemia. Cancers (Basel) . 2021 Dec 8;13 (24) :6181. |[5]Zhang J, et al. ERBB2 signaling drives supporting cell proliferation in vitro and apparent supernumerary hair cell formation in vivo in the neonatal mouse cochlea. Eur J Neurosci. 2018 Nov;48 (10) :3299-3316. |[6]Firdoos S, et al. In silico identification of novel stilbenes analogs for potential multi-targeted drugs against Alzheimer's disease. J Mol Model. 2023 Jun 14;29 (7) :209.
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

N-(6-(4-(2-((4-((4-Methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide
CAS Number1421227-53-3
PubChem CID71566751
IUPAC NameN-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
Molecular FormulaC29H31F3N6O3
Molecular Weight568.6
XLogP3.3
Topological Polar Surface Area99.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity874
SMILES
CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)CC3=CC=C(C=C3)OC4=NC=NC(=C4)NC(=O)C5CC5)C(F)(F)F
InChI
InChI=1S/C29H31F3N6O3/c1-37-10-12-38(13-11-37)17-21-6-7-22(15-24(21)29(30,31)32)35-26(39)14-19-2-8-23(9-3-19)41-27-16-25(33-18-34-27)36-28(40)20-4-5-20/h2-3,6-9,15-16,18,20H,4-5,10-14,17H2,1H3,(H,35,39)(H,33,34,36,40)
InChIKey
FTODTDQFHDJWIQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(6-(4-(2-((4-((4-Methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide
CAS: 1421227-53-3
CID: 71566751
Formula: C29H31F3N6O3
MW: 568.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight568.6
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass568.24097336
Monoisotopic Mass568.24097336
Topological Polar Surface Area99.7 Ų
Heavy Atom Count41
Formal Charge0
Complexity874
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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