Cefilavancin , Bacterial penicillin-binding protein inhibitor, CAS No.722454-12-8, Bacterial penicillin-binding protein inhibitor

CAS: 722454-12-8 Cat. No.: C671294 Molecular Weight: 1983.3 PubChem CID: 76960417

Synonyms

Cefilavancin | Vancomycin, 26-(((3-(((Z)-(1-(2-amino-5-chloro-4-thiazolyl)-2-(((6R,7R)-2-carboxy-8-oxo-3-(pyridiniomethyl)-5-thia-1-azabicyclo(4.2.0)oct-2-en-7-yl)amino)-2-oxoethylidene)amino)oxy)propyl)amino)carbonyl)-26-decarboxy- | UNII-F76229E21M | HY

Storage

Room temperature

Specifications

Synonyms

Cefilavancin | Vancomycin, 26-(((3-(((Z)-(1-(2-amino-5-chloro-4-thiazolyl)-2-(((6R, 7R)-2-carboxy-8-oxo-3-(pyridiniomethyl)-5-thia-1-azabicyclo(4.2.0)oct-2-en-7-yl)amino)-2-oxoethylidene)amino)oxy)propyl)amino)carbonyl)-26-decarboxy- | UNII-F76229E21M | HY

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Bacterial penicillin-binding protein inhibitor

Product Properties

• ALogP: -0.3

Names and Identifiers

• Canonical Smiles: CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)NCCCON=C(C1=C(SC(=N1)N)Cl)C(=O)NC1C2N(C1=O)C(=C(CS2)C[N+]1=CC=CC=C1)C(=O)[O-])CC(=O)N)NC(=O)C(C
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-[3-[[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichl
• InChIKey: OGUAFUAJSPORAH-KHCCTVBNSA-N
• INCHI: 1S/C87H95Cl3N16O28S2/c1-33(2)20-45(94-5)74(117)100-62-66(112)36-11-14-49(43(88)22-36)130-51-24-38-25-52(70(51)134-85-71(69(115)68(114)53(31-107)132-85)133-55-29-87(4,93)72(116)34(3)129-55)131-50-15-12-37(23-44(50)89)67(113)63-81(124)99-59(42-26-40(1
• Isomeric SMILES: C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)NCCCO/N=C(/C1=C(SC(=N1)N)Cl)\C(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(CS2)C[N+]1=CC=CC=C1)C(=O)[O-])CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
• PubChem CID: 76960417
• Molecular Weight: 1983.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Cyclic peptides Aminoglycosides Cephalosporins Phenolic glycosides Leucine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Diarylethers O-glycosyl compounds Disaccharides 2,4,5-trisubstituted thiazoles 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Primary aromatic amines Aryl chlorides Pyridinium derivatives Oxanes 1,3-thiazines 2-amino-1,3-thiazoles N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Primary carboxylic acid amides 1,2-aminoalcohols Azetidines Amino acids Carboxylic acid salts Secondary carboxylic acid amides Secondary alcohols Azacyclic compounds Polyols Dialkylamines Dialkylthioethers Oxacyclic compounds Thiohemiaminal derivatives Monocarboxylic acids and derivatives Acetals Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organic salts Organic zwitterions Organochlorides Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Cyclic alpha peptide - Aminoglycoside core - Phenolic glycoside - Cephalosporin - Leucine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - O-glycosyl compound - Glycosyl compound - Disaccharide - Diaryl ether - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Cephem - 2,4,5-trisubstituted 1,3-thiazole - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Amino saccharide - Aryl chloride - Aryl halide - 1,3-thiazol-2-amine - Primary aromatic amine - N-acyl-amine - Benzenoid - Meta-thiazine - Oxane - Fatty amide - Fatty acyl - Pyridinium - Pyridine - Azole - Tertiary carboxylic acid amide - Beta-lactam - Heteroaromatic compound - Thiazole - 1,2-aminoalcohol - Amino acid - Amino acid or derivatives - Azetidine - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Secondary alcohol - Lactam - Primary carboxylic acid amide - Polyol - Monocarboxylic acid or derivatives - Secondary amine - Ether - Oxacycle - Thioether - Secondary aliphatic amine - Hemithioaminal - Azacycle - Dialkylthioether - Carboxylic acid - Acetal - Organoheterocyclic compound - Amine - Carbonyl group - Organic salt - Alcohol - Organopnictogen compound - Organic zwitterion - Organic oxide - Hydrocarbon derivative - Primary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Primary amine - Primary alcohol - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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