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Epetraborole (hydrochloride)

CAT: 0804-HY-12479A-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-12479A-01Size:1 mg
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Description
Epetraborole (GSK2251052) hydrochloride is a novel leucyl-tRNA synthetase (LeuRS) inhibitor (IC50=0.31 μM), thereby inhibiting protein synthesis. Epetraborole hydrochloride can be used in multidrug-resistant gram-negative pathogens infection research[1][2][3].
CAS Number
1234563-16-6
Product Name Alternative
GSK2251052 hydrochloride
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Aminoacyl-tRNA Synthetase; Bacterial
Type
Reference compound
Related Pathways
Anti-infection; Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/Epetraborole-hydrochloride.html
Purity
99.62
Solubility
DMSO : 200 mg/mL (ultrasonic) |H2O : ≥ 28 mg/mL
Smiles
OCCCOC1=C(B(O)O[C@@H]2CN)C2=CC=C1.[H]Cl
Molecular Formula
C11H17BClNO4
Molecular Weight
273.52
Precautions
H302, H315, H319, H335
References & Citations
[1]Goldstein EJ, et al. Comparative in vitro activities of GSK2251052, a novel boron-containing leucyl-tRNA synthetase inhibitor, against 916 anaerobic organisms. Antimicrob Agents Chemother. 2013 May;57 (5) :2401-4.|[2]O'Dwyer K, et al. Bacterial resistance to leucyl-tRNA synthetase inhibitor GSK2251052 develops during treatment of complicated urinary tract infections. Antimicrob Agents Chemother. 2015 Jan;59 (1) :289-98.|[3]Sutcliffe JA. Antibiotics in development targeting protein synthesis. Ann N Y Acad Sci. 2011 Dec;1241:122-52.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
Phase 3

Chemical Information

Epetraborole hydrochloride
CAS Number1234563-16-6
PubChem CID52918389
IUPAC Name3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol;hydrochloride
Molecular FormulaC11H17BClNO4
Molecular Weight273.52
Topological Polar Surface Area84.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count18
Formal Charge0
Complexity244
SMILES
B1(C2=C(C=CC=C2OCCCO)[C@H](O1)CN)O.Cl
InChI
InChI=1S/C11H16BNO4.ClH/c13-7-10-8-3-1-4-9(16-6-2-5-14)11(8)12(15)17-10;/h1,3-4,10,14-15H,2,5-7,13H2;1H/t10-;/m1./s1
InChIKey
DADYQGIQOBJGIW-HNCPQSOCSA-N
Chemical Structure
2D Structure
2D structure of Epetraborole hydrochloride
CAS: 1234563-16-6
CID: 52918389
Formula: C11H17BClNO4
MW: 273.52
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight273.52
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass273.0939159
Monoisotopic Mass273.0939159
Topological Polar Surface Area84.9 Ų
Heavy Atom Count18
Formal Charge0
Complexity244
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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