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VGSCs-IN-1

CAT: 0804-HY-W031620-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W031620-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
VGSCs-IN-1 (compound 14), a 2-piperazine analog of Riluzole , is a human voltage-gated sodium channels (VGSCs) inhibitor. VGSCs-IN-1 shows great Nav1.4 blocking activity. VGSCs-IN-1 has a pKa of 7.6 and a cLog P of 2.4. VGSCs-IN-1 can be used for cell excitability disorders research[1].
CAS Number
1204296-79-6
UNSPSC
12352005
Hazard Statement
H315-H319-H320
Target
Sodium Channel
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/vgscs-in-1.html
Solubility
10 mM in DMSO
Smiles
FC(F)(F)OC1=CC2=C(C=C1)N=C(N3CCNCC3)S2
Molecular Formula
C12H12F3N3OS
Molecular Weight
303.30
Precautions
P264-P280-P302+P352-P305+P351+P338-P362
References & Citations
[1]Farinato A, et al. Development of Riluzole Analogs with Improved Use-Dependent Inhibition of Skeletal Muscle Sodium Channels. ACS Med Chem Lett. 2023 Jun 23;14 (7) :999-1008.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Nav1.4; Nav1.7

Chemical Information

2-Piperazin-1-yl-6-(trifluoromethoxy)-1,3-benzothiazole
CAS Number1204296-79-6
PubChem CID45496639
IUPAC Name2-piperazin-1-yl-6-(trifluoromethoxy)-1,3-benzothiazole
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31
XLogP3.4
Topological Polar Surface Area65.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity338
SMILES
C1CN(CCN1)C2=NC3=C(S2)C=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C12H12F3N3OS/c13-12(14,15)19-8-1-2-9-10(7-8)20-11(17-9)18-5-3-16-4-6-18/h1-2,7,16H,3-6H2
InChIKey
IFWQLRCODRPXKE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Piperazin-1-yl-6-(trifluoromethoxy)-1,3-benzothiazole
CAS: 1204296-79-6
CID: 45496639
Formula: C12H12F3N3OS
MW: 303.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight303.31
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass303.06531767
Monoisotopic Mass303.06531767
Topological Polar Surface Area65.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity338
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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