SSR240612 (CHEM019510)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:12:45 UTC
Update Date2016-11-09 01:16:00 UTC
Accession NumberCHEM019510
Identification
Common NameSSR240612
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3R)-3-(2H-1,3-Benzodioxol-5-yl)-N-[(1R)-2-(4-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}phenyl)-1-[methyl(propan-2-yl)carbamoyl]ethyl]-3-(6-methoxynaphthalene-2-sulfonamido)propanimidate hydrochlorideGenerator
(3R)-3-(2H-1,3-Benzodioxol-5-yl)-N-[(1R)-2-(4-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}phenyl)-1-[methyl(propan-2-yl)carbamoyl]ethyl]-3-(6-methoxynaphthalene-2-sulphonamido)propanimidate hydrochlorideGenerator
(3R)-3-(2H-1,3-Benzodioxol-5-yl)-N-[(1R)-2-(4-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}phenyl)-1-[methyl(propan-2-yl)carbamoyl]ethyl]-3-(6-methoxynaphthalene-2-sulphonamido)propanimidic acid hydrochlorideGenerator
2-((3-(1,3-Benzodioxol-5-yl)-3-(((6-methoxy-2-naphthyl)sulfonyl)amino)propanoyl)amino)-3-(4-((2,6-dimethylpiperidinyl)methyl)phenyl)-N-isopropyl-N-methylpropanamideMeSH
Chemical FormulaC42H53ClN4O7S
Average Molecular Mass793.420 g/mol
Monoisotopic Mass792.332 g/mol
CAS Registry NumberNOCAS_47351
IUPAC Name(3R)-3-(2H-1,3-benzodioxol-5-yl)-N-[(1R)-2-(4-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}phenyl)-1-[methyl(propan-2-yl)carbamoyl]ethyl]-3-(6-methoxynaphthalene-2-sulfonamido)propanimidic acid hydrochloride
Traditional Name(3R)-3-(2H-1,3-benzodioxol-5-yl)-N-[(1R)-2-(4-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl}phenyl)-1-[isopropyl(methyl)carbamoyl]ethyl]-3-(6-methoxynaphthalene-2-sulfonamido)propanimidic acid hydrochloride
SMILESCl.[H][C@](CC(O)=N[C@]([H])(CC1=CC=C(CN2[C@@]([H])(C)CCC[C@@]2([H])C)C=C1)C(=O)N(C)C(C)C)(NS(=O)(=O)C1=CC2=CC=C(OC)C=C2C=C1)C1=CC2=C(OCO2)C=C1
InChI IdentifierInChI=1S/C42H52N4O7S.ClH/c1-27(2)45(5)42(48)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)43-41(47)24-37(34-16-19-39-40(23-34)53-26-52-39)44-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36;/h10-19,21-23,27-29,37-38,44H,7-9,20,24-26H2,1-6H3,(H,43,47);1H/t28-,29+,37-,38-;/m1./s1
InChI KeyGLHHFOSVBQQNAW-GDYXXZBVSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassHybrid peptides
Direct ParentHybrid peptides
Alternative Parents
Substituents
  • Hybrid peptide
  • Phenylalanine or derivatives
  • 2-naphthalene sulfonamide
  • Naphthalene sulfonamide
  • Naphthalene sulfonic acid or derivatives
  • 2-naphthalene sulfonic acid or derivatives
  • N-benzylpiperidine
  • N-acyl-alpha amino acid or derivatives
  • Benzylpiperidine
  • Alpha-amino acid amide
  • Beta amino acid or derivatives
  • Naphthalene
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Benzodioxole
  • Anisole
  • Phenylmethylamine
  • Benzylamine
  • Alkyl aryl ether
  • Aralkylamine
  • Fatty acyl
  • Fatty amide
  • Organosulfonic acid amide
  • Monocyclic benzene moiety
  • Piperidine
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Aminosulfonyl compound
  • Amino acid or derivatives
  • Carboxamide group
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Acetal
  • Ether
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Hydrochloride
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organopnictogen compound
  • Amine
  • Organosulfur 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 Solubility0.00061 g/LALOGPS
logP5.36ALOGPS
logP4.01ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)5.05ChemAxon
pKa (Strongest Basic)9.46ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area130 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity209.6 m³·mol⁻¹ChemAxon
Polarizability83.4 ųChemAxon
Number of Rings6ChemAxon
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, Positivesplash10-0006-0000000900-46c86af928abc0916a5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-46c86af928abc0916a5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000900-46c86af928abc0916a5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000000900-b66530b12f06d5f02c2fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000000900-b66530b12f06d5f02c2fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0000000900-b66530b12f06d5f02c2fSpectrum
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 ID44235958
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available