Cephalexin hydrochloride , Bacterial penicillin-binding protein inhibitor, CAS No.105879-42-3, Bacterial penicillin-binding protein inhibitor

CAS: 105879-42-3 Cat. No.: C670945 Peso molecular: 401.9

Synonyms

Cephalexin hydrochloride | (6R,7R)-7-[(2R)-2-Amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, monohydrochloride, monohydrate | Cephalexin monohydrochloride monohydrate | UNII-6VJE5G3D98 | DTXSID10909777 | CEFA

Storage

Room temperature

Specifications

Sinónimos

Cephalexin hydrochloride | (6R, 7R)-7-[(2R)-2-Amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, monohydrochloride, monohydrate | Cephalexin monohydrochloride monohydrate | UNII-6VJE5G3D98 | DTXSID10909777 | CEFA

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Mecanismo de acción

Bacterial penicillin-binding protein inhibitor

Nombres e identificadores

• Sonrisas canónicas: CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O.O.Cl
• IUPAC Name: (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride
• InChIKey: YHJDZIQOCSDIQU-OEDJVVDHSA-N
• INCHI: 1S/C16H17N3O4S.ClH.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H;1H2/t10-,11-,15-;;/m1../s1
• Isómeros SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O.O.Cl
• Peso molecular: 401.9
• Reaxy-Rn: 15725388
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15725388&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Lactams
      • Subclass Beta lactams
        • Level5 Cephems
          • Level6 Cephalosporins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Cephems
• Direct Parent: Cephalosporins
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Phenylacetamides Aralkylamines 1,3-thiazines Tertiary carboxylic acid amides Secondary carboxylic acid amides Amino acids Azetidines Thiohemiaminal derivatives Monocarboxylic acids and derivatives Azacyclic compounds Dialkylthioethers Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Phenylacetamide - Aralkylamine - Meta-thiazine - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Amino acid - Carboxamide group - Secondary carboxylic acid amide - Azetidine - Carboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Thioether - Hemithioaminal - Azacycle - Dialkylthioether - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrochloride - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cephalosporins. These are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof.
• 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: 401.900 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 401.081 Da
• Monoisotopic Mass: 401.081 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 600.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

XLogP3