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TST1N-224

CAT: 0804-HY-162775Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-162775Size:1 Each
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Description
TST1N-224 is a potent response regulator VraRC inhibitor. TST1N-224 can disrupt VraRC-DNA complex formation (IC50=60.2 μM). TST1N-224 exhibits interference with VraRC binding to its cognate DNA through a fast-on-fast-off binding mechanism (KD=23.4 μM). TST1N-224 predominantly interacts with the α9- and α10-helixes of the DNA-binding domain of VraR. TST1N-224 inhibits the growths of S. aureus (SA; MIC>126 μM), Methicillin-resistant S. aureus (MRSA; MIC>126 μM), and Vancomycin-intermediate S. aureus (VISA; MIC=63 μM). TST1N-224, an antimicrobial agent, evidently enhances the susceptibility of VISA to both Vancomycin and Methicillin (HY-B0974).
CAS Number
50566-97-7
UNSPSC
12352211
Target
Antibiotic; Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/tst1n-224.html
Smiles
O=S(CCOCC1SSC(COCCS(=O)(O)=O)CSSC1)(O)=O
Molecular Formula
C10H20O8S6
Molecular Weight
460.65
References & Citations
[1]Ying-Chu Hsu, et al. Combatting Antibiotic-Resistant Staphylococcus aureus: Discovery of TST1N-224, a Potent Inhibitor Targeting Response Regulator VraRC, through Pharmacophore-Based Screening and Molecular Characterizations. J Chem Inf Model. 2024 Aug 12;64 (15) :6132-6146.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2-[[8-(2-Sulfoethoxymethyl)-1,2,5,6-tetrathiocan-3-yl]methoxy]ethanesulfonic acid
CAS Number50566-97-7
PubChem CID3730469
IUPAC Name2-[[8-(2-sulfoethoxymethyl)-1,2,5,6-tetrathiocan-3-yl]methoxy]ethanesulfonic acid
Molecular FormulaC10H20O8S6
Molecular Weight460.7
XLogP-1
Topological Polar Surface Area245
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count24
Formal Charge0
Complexity489
SMILES
C1C(SSC(CSS1)COCCS(=O)(=O)O)COCCS(=O)(=O)O
InChI
InChI=1S/C10H20O8S6/c11-23(12,13)3-1-17-5-9-7-19-20-8-10(22-21-9)6-18-2-4-24(14,15)16/h9-10H,1-8H2,(H,11,12,13)(H,14,15,16)
InChIKey
KQUKTPXDCNNGOC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[[8-(2-Sulfoethoxymethyl)-1,2,5,6-tetrathiocan-3-yl]methoxy]ethanesulfonic acid
CAS: 50566-97-7
CID: 3730469
Formula: C10H20O8S6
MW: 460.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.7
XLogP3-1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass459.94824463
Monoisotopic Mass459.94824463
Topological Polar Surface Area245 Ų
Heavy Atom Count24
Formal Charge0
Complexity489
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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