cephalexin monohydrate - ≥98% , Bacterial penicillin-binding protein inhibitor, CAS No.23325-78-2, Bacterial penicillin-binding protein inhibitor

CAS: 23325-78-2 Cat. No.: C303142 Formula: C₁₆H₁₉N₃O₅S Peso molecolare: 365.4 Numero EC: 629-748-1

QUALITÀ & PUREZZA ≥98%

Synonyms

(6R,7R)-7-[(R)-2-Amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid monohydrate | (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--water (1/1) |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifiche

Sinonimi

(6R,7R)-7-[(R)-2-Amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid monohydrate | (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--water (1/1) |

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

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Tipo di azione

INHIBITOR

Meccanismo d'azione

Bacterial penicillin-binding protein inhibitor

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

504753892

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504753892

Sorrisi canonici

CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O.O

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

InChIKey

AVGYWQBCYZHHPN-CYJZLJNKSA-N

INCHI

1S/C16H17N3O4S.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);1H2/t10-,11-,15-;/m1./s1

Isomeri SMILES

CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O.O

CAS alternativo

15686-71-2

Peso molecolare

365.4

Reaxy-Rn

5788593

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5788593&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Cephems Aralkylamines 1,3-thiazines Benzene and substituted derivatives Tertiary carboxylic acid amides Amino acids Azetidines Dialkylthioethers Carboxylic acids Carboximidic acids Thiohemiaminal derivatives Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organopnictogen compounds Monoalkylamines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Cephem - Aralkylamine - Meta-thiazine - Monocyclic benzene moiety - Benzenoid - Beta-lactam - Tertiary carboxylic acid amide - Azetidine - Amino acid - Carboxamide group - Lactam - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Dialkylthioether - Organic 1,3-dipolar compound - Thioether - Hemithioaminal - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organopnictogen compound - Primary aliphatic amine - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• External Descriptors: hydrate

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

Obiettivi associati (non umani)

Pseudomonas aeruginosa (123386 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in DMSO
• Punto di infiammabilità (°C): 393.7°C
• Punto di ebollizione (°C): 727.4°C
• Peso molecolare: 365.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 365.105 Da
• Monoisotopic Mass: 365.105 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 25
• 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: 2

XLogP3