Cefalonium , CAS No.5575-21-3

CAS: 5575-21-3 Cat. No.: C335109 Molecular Weight: 458.51 Beilstein Registry Number: 4169337 EC Number: 226-948-7

Synonyms

CEFALONIUM | HMS2098G13 | AB00513991_02 | BRN 4169337 | 3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | K2P920217W | DTXCID3025388 | DB11385 | DTXSID5045388 | NCGC00179310-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

CEFALONIUM | HMS2098G13 | AB00513991_02 | BRN 4169337 | 3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | K2P920217W | DTXCID3025388 | DB11385 | DTXSID5045388 | NCGC00179310-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N
• IUPAC Name: (6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• InChIKey: FMZXNVLFJHCSAF-DNVCBOLYSA-N
• INCHI: 1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/t15-,19-/m1/s1
• Isomeric SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N
• Molecular Weight: 458.51
• Beilstein: 4169337
• Reaxy-Rn: 4169337
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4169337&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Cephems
• Direct Parent: Cephalosporins
• Alternative Parents: N-acyl-alpha amino acids and derivatives Pyridinecarboxylic acids and derivatives 1,3-thiazines Pyridinium derivatives Thiophenes Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Azetidines Carboxylic acid salts Thiohemiaminal derivatives Azacyclic compounds Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Carbonyl compounds Organopnictogen compounds Organic zwitterions Hydrocarbon derivatives Organonitrogen compounds Organic salts Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Pyridine carboxylic acid or derivatives - Meta-thiazine - Pyridine - Pyridinium - Heteroaromatic compound - Thiophene - Tertiary carboxylic acid amide - Azetidine - Carboxamide group - Carboxylic acid salt - Primary carboxylic acid amide - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Dialkylthioether - Hemithioaminal - Thioether - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic zwitterion - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: practically insoluble in water.
• Melt Point(°C): 147-150° C
• Molecular Weight: 458.500 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 458.072 Da
• Monoisotopic Mass: 458.072 Da
• Topological Polar Surface Area: 190.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 806.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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