GSK163929B (CHEM019482)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:09:31 UTC
Update Date2016-11-09 01:16:00 UTC
Accession NumberCHEM019482
Identification
Common NameGSK163929B
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
GSK163929ChEMBL
4-chloro-2-fluoro-5-[4-(3-Fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulphonamideGenerator
4-Chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-{2-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl}piperidine-1-carbonyl]-N-methylbenzene-1-sulphonamideGenerator
Chemical FormulaC36H40ClF2N5O3S
Average Molecular Mass696.250 g/mol
Monoisotopic Mass695.251 g/mol
CAS Registry NumberNOCAS_47311
IUPAC Name4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-{2-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl}piperidine-1-carbonyl]-N-methylbenzene-1-sulfonamide
Traditional Name4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-{2-[3-(2-methyl-1,3-benzodiazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl}piperidine-1-carbonyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)C1=C(F)C=C(Cl)C(=C1)C(=O)N1CCC(CCN2C3CCC2CC(C3)N2C(C)=NC3=CC=CC=C23)(CC1)C1=CC(F)=CC=C1
InChI IdentifierInChI=1S/C36H40ClF2N5O3S/c1-23-41-32-8-3-4-9-33(32)44(23)28-19-26-10-11-27(20-28)43(26)17-14-36(24-6-5-7-25(38)18-24)12-15-42(16-13-36)35(45)29-21-34(48(46,47)40-2)31(39)22-30(29)37/h3-9,18,21-22,26-28,40H,10-17,19-20H2,1-2H3
InChI KeyAWXQYTLSBPWDMJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-benzoylpiperidines. 1-benzoylpiperidines are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct Parent1-benzoylpiperidines
Alternative Parents
Substituents
  • N-benzoylpiperidine
  • 1-benzoylpiperidine
  • Phenylpiperidine
  • Benzenesulfonamide
  • 2-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • 4-halobenzoic acid or derivatives
  • Benzoic acid or derivatives
  • Benzenesulfonyl group
  • N-acyl-piperidine
  • Benzamide
  • Tropane alkaloid
  • Benzimidazole
  • Chlorobenzene
  • Fluorobenzene
  • Halobenzene
  • Aralkylamine
  • Aryl chloride
  • Aryl fluoride
  • Aryl halide
  • N-substituted imidazole
  • N-alkylpyrrolidine
  • Piperidine
  • Organosulfonic acid amide
  • Organic sulfonic acid or derivatives
  • Pyrrolidine
  • Aminosulfonyl compound
  • Heteroaromatic compound
  • Imidazole
  • Tertiary carboxylic acid amide
  • Vinylogous halide
  • Sulfonyl
  • Azole
  • Organosulfonic acid or derivatives
  • Amino acid or derivatives
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxamide group
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Organosulfur compound
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organohalogen compound
  • Organochloride
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • 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 Solubility0.001 g/LALOGPS
logP5.71ALOGPS
logP3.89ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)7.96ChemAxon
pKa (Strongest Basic)10.74ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area87.54 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity183.39 m³·mol⁻¹ChemAxon
Polarizability72.09 ųChemAxon
Number of Rings7ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-0002-0010109000-f962c7c4fd0a7eec9c53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-2090236000-255dc24649a225d438ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5a-0791212000-88538054a01d79d79dedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000009000-f8acf5ee6dee60f4d3bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00u6-4400309000-676294603c85088fc4e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01rx-9210000000-852b9710ceb25f7f7855Spectrum
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 ID53257735
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available