SR144190 (CHEM019502)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2016-05-22 06:11:48 UTC
Update Date2026-04-03 01:25:19 UTC
Accession NumberCHEM019502
Identification
Common NameSR144190
ClassSmall Molecule
DescriptionSR144190 belongs to the morpholines, a subclass of oxazinanes within the organic compounds. It is an organoheterocyclic compound with the formula C33H39ClF2N4O3. With an average molecular weight of 613.15 g/mol, SR144190 is a heavy molecule.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N'-(1-{2-[(2R)-4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl}-4-phenylpiperidin-4-yl)-N,N-dimethylcarbamimidate hydrochlorideGenerator
Chemical FormulaC33H39ClF2N4O3
Average Molecular Mass613.150 g/mol
Monoisotopic Mass612.268 g/mol
CAS Registry Number181640-09-5
IUPAC NameNot Available
Traditional NameN'-(1-{2-[(2R)-4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl}-4-phenylpiperidin-4-yl)-N,N-dimethylcarbamimidic acid hydrochloride
SMILESCl.CN(C)C(O)=NC1(CCN(CC[C@]2(CN(CCO2)C(=O)C2=CC=CC=C2)C2=CC(F)=C(F)C=C2)CC1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C33H38F2N4O3.ClH/c1-37(2)31(41)36-32(26-11-7-4-8-12-26)15-18-38(19-16-32)20-17-33(27-13-14-28(34)29(35)23-27)24-39(21-22-42-33)30(40)25-9-5-3-6-10-25;/h3-14,23H,15-22,24H2,1-2H3,(H,36,41);1H/t33-;/m0./s1
InChI KeyCUYCXSCEWNTJEZ-WAQYZQTGSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxazinanes
Sub ClassMorpholines
Direct ParentPhenylmorpholines
Alternative Parents
Substituents
  • Phenylmorpholine
  • Phenylpiperidine
  • Morpholine-4-carboxylic acid or derivatives
  • Benzamide
  • Benzoic acid or derivatives
  • Benzoyl
  • Aralkylamine
  • Fluorobenzene
  • Halobenzene
  • Benzenoid
  • Piperidine
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl fluoride
  • Tertiary carboxylic acid amide
  • Urea
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carbonic acid derivative
  • Amino acid or derivatives
  • Carboxamide group
  • Dialkyl ether
  • Carboxylic acid derivative
  • Azacycle
  • Oxacycle
  • Ether
  • Amine
  • Organohalogen compound
  • Organofluoride
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Hydrochloride
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP4.5ALOGPS
logP3.24ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.61 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity160.21 m³·mol⁻¹ChemAxon
Polarizability61.54 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-03di-0000009000-34ccd20450772a82fe9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000009000-34ccd20450772a82fe9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000009000-34ccd20450772a82fe9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000009000-a1fb42527225ea1b127dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000009000-a1fb42527225ea1b127dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0000009000-a1fb42527225ea1b127dSpectrum
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 ID60196402
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available