Fandosentan potassium salt (CHEM019432)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:07:00 UTC
Update Date2016-11-09 01:15:59 UTC
Accession NumberCHEM019432
Identification
Common NameFandosentan potassium salt
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Potassium 4-(7-ethyl-2H-1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-2H-1,2-benzothiazine-3-carboxylic acidGenerator
PD-180988pd-180988-0016CI-1034fandosentan potassiumChEMBL
Potassium;4-(7-ethyl-1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1$l^{6},2-benzothiazine-3-carboxylic acidGenerator
Potassium 4-(7-ethyl-2H-1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-2H-1λ⁶,2-benzothiazine-3-carboxylic acidGenerator
Chemical FormulaC25H17F3KNO6S
Average Molecular Mass555.570 g/mol
Monoisotopic Mass555.037 g/mol
CAS Registry Number221246-12-4
IUPAC Namepotassium 4-(7-ethyl-2H-1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-2H-1λ⁶,2-benzothiazine-3-carboxylate
Traditional Namepotassium 4-(7-ethyl-2H-1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ⁶,2-benzothiazine-3-carboxylate
SMILES[K+].CCC1=CC(=CC2=C1OCO2)C1=C(N(C2=CC=CC=C2C(F)(F)F)S(=O)(=O)C2=CC=CC=C12)C([O-])=O
InChI IdentifierInChI=1S/C25H18F3NO6S.K/c1-2-14-11-15(12-19-23(14)35-13-34-19)21-16-7-3-6-10-20(16)36(32,33)29(22(21)24(30)31)18-9-5-4-8-17(18)25(26,27)28;/h3-12H,2,13H2,1H3,(H,30,31);/q;+1/p-1
InChI KeyMZWCHWWQSPPZRH-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazines
Sub ClassNot Available
Direct ParentBenzothiazines
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Trifluoromethylbenzene
  • Benzothiazine
  • Sulfanilide
  • Benzodioxole
  • Ortho-thiazine
  • Monocyclic benzene moiety
  • Organosulfonic acid amide
  • Benzenoid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Carboxylic acid salt
  • Acetal
  • Organic metal halide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Azacycle
  • Organic alkali metal salt
  • Organohalogen compound
  • Organic oxygen compound
  • Alkyl halide
  • Hydrocarbon derivative
  • Alkyl fluoride
  • Carbonyl group
  • Organic oxide
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic potassium salt
  • Organic salt
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
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 Solubility0.0029 g/LALOGPS
logP4.61ALOGPS
logP5.48ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)3.43ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area95.97 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity144.27 m³·mol⁻¹ChemAxon
Polarizability47.21 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0010190000-204dea667d6da5107863Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0294100000-83bd6771cab68c5d7311Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5l-2970400000-0475b2d3d7b6c102adb5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udj-0000960000-56318371e691b4635e66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uka-0001940000-be3a0e3fda46f389ffc2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01vn-1590100000-54eb92995123bf6707b5Spectrum
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 ID157573
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available