Alatrofloxacin mesylate (CHEM020654)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 07:18:11 UTC
Update Date2016-11-09 01:16:14 UTC
Accession NumberCHEM020654
Identification
Common NameAlatrofloxacin mesylate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
7-[(1R,5S,6S)-6-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate; methanesulfonateGenerator
7-[(1R,5S,6S)-6-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate; methanesulphonateGenerator
7-[(1R,5S,6S)-6-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid; methanesulphonic acidGenerator
7-[(1R,5S,6S)-6-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
methanesulfonate
methanesulphonate
7-[(1R,5S,6S)-6-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
methanesulphonic acid
Chemical FormulaC28H31F3N6O8S
Average Molecular Mass668.650 g/mol
Monoisotopic Mass668.188 g/mol
CAS Registry Number146961-77-5
IUPAC Name7-[(1R,5S,6S)-6-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid; methanesulfonic acid
Traditional Name7-[(1R,5S,6S)-6-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid; methanesulfonic acid
SMILESCS(O)(=O)=O.[H][C@@](C)(N)C(O)=N[C@@]([H])(C)C(O)=N[C@]1(C)[C@@]2([H])CN(C[C@@]12[H])C1=C(F)C=C2C(=O)C(=CN(C3=C(F)C=C(F)C=C3)C2=N1)C(O)=O
InChI IdentifierInChI=1S/C27H27F3N6O5.CH4O3S/c1-11(31)24(38)32-12(2)25(39)34-27(3)16-9-35(10-17(16)27)23-19(30)7-14-21(37)15(26(40)41)8-36(22(14)33-23)20-5-4-13(28)6-18(20)29;1-5(2,3)4/h4-8,11-12,16-17H,9-10,31H2,1-3H3,(H,32,38)(H,34,39)(H,40,41);1H3,(H,2,3,4)/t11-,12-,16-,17+,27+;/m0./s1
InChI KeyGVURNPFMBXMODZ-PWDIQFBWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • N-acyl-alpha amino acid or derivatives
  • Naphthyridine carboxylic acid
  • Alpha-amino acid amide
  • Fluoroquinolone
  • Alanine or derivatives
  • Diazanaphthalene
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Naphthyridine
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Dialkylarylamine
  • Aminopyridine
  • Halobenzene
  • Fluorobenzene
  • Aryl fluoride
  • Aryl halide
  • Piperidine
  • Monocyclic benzene moiety
  • Imidolactam
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Vinylogous amide
  • Pyrrolidine
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organonitrogen compound
  • Organopnictogen compound
  • Organooxygen compound
  • Carbonyl group
  • Primary amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organofluoride
  • Organohalogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP1.07ALOGPS
logP0.49ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)1.81ChemAxon
pKa (Strongest Basic)9.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area164.94 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity141.32 m³·mol⁻¹ChemAxon
Polarizability54.77 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000009000-c3a6865ceeff538f079dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000009000-c3a6865ceeff538f079dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000009000-c3a6865ceeff538f079dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000009000-46813802ae48aa58fcecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0000009000-46813802ae48aa58fcecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0000009000-46813802ae48aa58fcecSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available