CRS3123 dihydrochloride - ≥99% , CAS No.1013915-99-5

CAS: 1013915-99-5 Cat. No.: C647830 Peso molecular: 586.17 PubChem CID: 24762985

GRADE & PURITY ≥99%

Synonyms

E98947 | UNII-IF2P0Y7Y0R | CRS3123 (dihydrochloride) | Thieno(3,2-b)pyridin-7(4H)-one, 5-((3-(((4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl)amino)propyl)amino)-, hydrochloride (1:2) | IF2P0Y7Y0R | (R)-5-((3-((6,8-Dibromochroman-4-yl)amino)propyl)amin

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Descripción general

CRS3123 (REP-3123) dihydrochloride, a fully synthetic antibacterial agent, potently inhibits methionyl-tRNA synthetase (MetRS) of Clostridioides difficile , inhibiting Clostridioides difficile toxin production and spore formation. CRS3123 dihydrochloride is an oral agent for the research of Clostridioides difficile infection (CDI).

Form:Solid

Specifications

Sinónimos

E98947 | UNII-IF2P0Y7Y0R | CRS3123 (dihydrochloride) | Thieno(3, 2-b)pyridin-7(4H)-one, 5-((3-(((4R)-6, 8-dibromo-3, 4-dihydro-2H-1-benzopyran-4-yl)amino)propyl)amino)-, hydrochloride (1:2) | IF2P0Y7Y0R | (R)-5-((3-((6, 8-Dibromochroman-4-yl)amino)propyl)amin

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

CRS3123 (REP-3123) dihydrochloride, a fully synthetic antibacterial agent, potently inhibits methionyl-tRNA synthetase (MetRS) of Clostridioides difficile , inhibiting Clostridioides difficile toxin production and spore formation. CRS3123 dihydrochloride

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

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

Tipo de acción

INHIBITOR

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: C1COC2=C(C1NCCCNC3=CC(=O)C4=C(N3)C=CS4)C=C(C=C2Br)Br.Cl.Cl
• IUPAC Name: 5-[3-[[(4R)-6,8-dibromo-3,4-dihydro-2H-chromen-4-yl]amino]propylamino]-4H-thieno[3,2-b]pyridin-7-one;dihydrochloride
• InChIKey: HZJABMYSJSDCBO-FMOMHUKBSA-N
• INCHI: 1S/C19H19Br2N3O2S.2ClH/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19;;/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25);2*1H/t14-;;/m1../s1
• Isómeros SMILES: C1COC2=C([C@@H]1NCCCNC3=CC(=O)C4=C(N3)C=CS4)C=C(C=C2Br)Br.Cl.Cl
• CAS alternativo: 1013915-99-5
• PubChem CID: 24762985
• Peso molecular: 586.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Thienopyridines Alkyl aryl ethers Aminopyridines and derivatives Aralkylamines Aryl bromides Benzenoids Vinylogous amides Thiophenes Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Dialkylamines Hydrochlorides Organobromides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Thienopyridine - Alkyl aryl ether - Aminopyridine - Aralkylamine - Aryl bromide - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Thiophene - Vinylogous amide - Secondary aliphatic amine - Ether - Oxacycle - Secondary amine - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrochloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• 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

• Peso molecular: 586.200 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 584.908 Da
• Monoisotopic Mass: 582.91 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 579.000
• 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: 3

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