Epetraborole hydrochloride - Moligand™,≥98% , Leucine--tRNA ligase inhibitor, CAS No.1234563-16-6, Leucine--tRNA ligase inhibitor

CAS: 1234563-16-6 Cat. No.: E669779 Molecular Weight: 273.52 EC Number: 689-184-7

GRADE & PURITY Moligand™, ≥98%

Synonyms

Epetraborole | (3S)-3-(aminomethyl)-7-(3-hydroxypropoxy)-1,3-dihydro-2,1-benzoxaborol-1-ol | (s)-3-aminomethyl-7-(3-hydroxy-propoxy)-3h-benzo[c][1,2]oxaborol-1-ol | AN-3365 | EX-A2426 | UNII-6MC93Z2DF9 | CHEMBL3549142 | 3-[[(3S)-3-(aminomethyl)-1-hydroxy-

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

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.

Specifications

Synonyms

Epetraborole | (3S)-3-(aminomethyl)-7-(3-hydroxypropoxy)-1, 3-dihydro-2, 1-benzoxaborol-1-ol | (s)-3-aminomethyl-7-(3-hydroxy-propoxy)-3h-benzo[c][1, 2]oxaborol-1-ol | AN-3365 | EX-A2426 | UNII-6MC93Z2DF9 | CHEMBL3549142 | 3-[[(3S)-3-(aminomethyl)-1-hydroxy-

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Leucine--tRNA ligase inhibitor

Purity

≥98%

Names and Identifiers

• Canonical Smiles: NC[C@H]1OB(O)C2=C1C=CC=C2OCCCO
• IUPAC Name: 3-[[(3S)-3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propan-1-ol
• InChIKey: FXQIIDINBDJDKL-SNVBAGLBSA-N
• INCHI: 1S/C11H16BNO4/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/t10-/m1/s1
• Isomeric SMILES: B1(C2=C(C=CC=C2OCCCO)[C@H](O1)CN)O.Cl
• Alternate CAS: 1234563-16-6;1093643-37-8
• Molecular Weight: 273.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Aralkylamines Alkyl aryl ethers Oxaborole derivatives Boronic acid esters Oxacyclic compounds Organic metalloid salts Primary alcohols Organometalloid compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenol ether - Alkyl aryl ether - Aralkylamine - Boronic acid ester - 1,2-oxaborole derivative - Boronic acid derivative - Oxacycle - Organoheterocyclic compound - Organic metalloid salt - Ether - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Primary aliphatic amine - Organic oxygen compound - Alcohol - Primary alcohol - Amine - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 237.060 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 237.117 Da
• Monoisotopic Mass: 237.117 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 244.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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