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cetefloxacin , CAS No.141725-88-4
Basic Description
Synonyms
7-(3-amino-2-methyl-1-azetidinyl)-1-(2,4-difluorophenyl)-1,4-dihydro-6-fluoro-4-oxo-3-quinolinecarboxylic acid | Cetefloxacin | E4868 | E-4868 | E 4868 | CFY01MZD5T | UNII-CFY01MZD5T | GTPL10790 | compound 43f [PMID: 7990118] | (-)-7-((2S,3R)-3-Amino-2-me
Specifications & Purity
Moligand™
Grade
Moligand™
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Quinolines and derivatives
Subclass
Phenylquinolines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylquinolines
Alternative Parents
Quinoline carboxylic acids Fluoroquinolones Aminoquinolines and derivatives Haloquinolines Hydroquinolones Hydroquinolines Pyridinecarboxylic acids Dialkylarylamines Fluorobenzenes Aryl fluorides Vinylogous amides Heteroaromatic compounds Amino acids Azetidines Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Monoalkylamines Organic oxides Organofluorides Organooxygen compounds Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenylquinoline - Quinoline-3-carboxylic acid - Fluoroquinolone - Aminoquinoline - Haloquinoline - Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Fluorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Monocyclic benzene moiety - Pyridine - Aryl halide - Heteroaromatic compound - Vinylogous amide - Tertiary amine - Azetidine - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Primary amine - Amine - Hydrocarbon derivative - Primary aliphatic amine - Organohalogen compound - Organofluoride - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
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.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
7-[(2S,3R)-3-amino-2-methylazetidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
INCHI
InChI=1S/C20H16F3N3O3/c1-9-15(24)8-25(9)18-6-17-11(5-14(18)23)19(27)12(20(28)29)7-26(17)16-3-2-10(21)4-13(16)22/h2-7,9,15H,8,24H2,1H3,(H,28,29)/t9-,15+/m0/s1
InChIKey
LTDOHCZUKCZDEQ-BJOHPYRUSA-N
Smiles
Fc1ccc(c(c1)F)n1cc(C(=O)O)c(=O)c2c1cc(c(c2)F)N1C[C@H]([C@@H]1C)N
Isomeric SMILES
C[C@H]1[C@@H](CN1C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F)N
PubChem CID
65995
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
403.400 g/mol
XLogP3
1.000
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
3
Exact Mass
403.114 Da
Monoisotopic Mass
403.114 Da
Topological Polar Surface Area
86.900 Ų
Heavy Atom Count
29
Formal Charge
0
Complexity
720.000
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
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