PK 11195 (CHEM017640)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:30:32 UTC
Update Date2016-11-09 01:15:38 UTC
Accession NumberCHEM017640
Identification
Common NamePK 11195
ClassSmall Molecule
DescriptionA monocarboxylic acid amide obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)isoquinoline-3-carboxylic acid with the amino group of sec-butylmethylamine
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamideChEBI
PK11195ChEBI
RP 52028ChEBI
Chemical FormulaC21H21ClN2O
Average Molecular Mass352.860 g/mol
Monoisotopic Mass352.134 g/mol
CAS Registry Number85532-75-8
IUPAC NameN-(butan-2-yl)-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
Traditional Name1-(2-chlorophenyl)-N-methyl-N-(sec-butyl)isoquinoline-3-carboxamide
SMILESCCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C1=CC=CC=C1Cl
InChI IdentifierInChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
InChI KeyRAVIZVQZGXBOQO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPhenylpyridines
Direct ParentPhenylpyridines
Alternative Parents
Substituents
  • 2-phenylpyridine
  • Isoquinoline
  • Pyridine carboxylic acid or derivatives
  • 2-heteroaryl carboxamide
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.0016 g/LALOGPS
logP5ALOGPS
logP5.36ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)-0.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area33.2 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity102.11 m³·mol⁻¹ChemAxon
Polarizability38.46 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05r9-9284000000-e0f1edb8056c6e5473e3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0002-0090000000-3511986ddd2428cd7d27Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-0udi-0019000000-5b120b622d82dd05970eSpectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0a4i-0090000000-c6c50427ae5ff39e3c58Spectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-052r-0090000000-379f684a44ee431476d8Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0udr-0090000000-ce6bf3cf1cf0c6ae0171Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0udi-0190000000-1250ee1066b0bcc8935eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0039000000-a17de961aff054a77442Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1092000000-a1aacbb2a73a7ff58cdfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-9380000000-28f3609101c9a53bf209Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-4093e5a7cd7623a81771Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-0169000000-c38c599f60aadc0140c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0551-7790000000-fdce6dfe5f191b7211dcSpectrum
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 IDHMDB0256625
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPK-11195
Chemspider ID1305
ChEBI ID73290
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22528948
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23358477
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23597562
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23611861