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

CAS: 1234563-16-6 Cat. No.: E669779 Peso molecular: 273.52 Número EC: 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

Descripción general

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

Sinónimos

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-

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Desiccated

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Leucine--tRNA ligase inhibitor

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: B1(C2=C(C=CC=C2OCCCO)[C@H](O1)CN)O.Cl
• CAS alternativo: 1234563-16-6;1093643-37-8
• Peso molecular: 273.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive
• Peso molecular: 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

XLogP3