Taltirelin (CHEM017850)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:41:32 UTC
Update Date2026-04-15 17:29:54 UTC
Accession NumberCHEM017850
Identification
Common NameTaltirelin
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4S)-2-Hydroxy-N-[(2S)-1-[(2S)-2-(C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyrimidine-4-carboximidateGenerator
Taltirelin hydrateMeSH
(1-Methyl-4,5-dihydroorotyl)-histidyl-prolinamideMeSH
Chemical FormulaC17H23N7O5
Average Molecular Mass405.415 g/mol
Monoisotopic Mass405.176 g/mol
CAS Registry Number103300-74-9
IUPAC Name(4S)-2-hydroxy-N-[(2S)-1-[(2S)-2-(C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyrimidine-4-carboximidic acid
Traditional Name(4S)-2-hydroxy-N-[(2S)-1-[(2S)-2-(C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]-1-methyl-6-oxo-4,5-dihydropyrimidine-4-carboximidic acid
SMILES[H][C@@](CC1=CN=CN1)(N=C(O)[C@]1([H])CC(=O)N(C)C(O)=N1)C(=O)N1CCC[C@@]1([H])C(O)=N
InChI IdentifierInChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1
InChI KeyLQZAIAZUDWIVPM-SRVKXCTJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Histidine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Proline or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • N-acyl urea
  • Pyrimidone
  • Ureide
  • 1,3-diazinane
  • Pyrimidine
  • Azole
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Heteroaromatic compound
  • Dicarboximide
  • Imidazole
  • Urea
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carbonic acid derivative
  • Primary carboxylic acid amide
  • Organoheterocyclic compound
  • Azacycle
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • 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 Solubility0.16 g/LALOGPS
logP-1ALOGPS
logP-5.2ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)12.33ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area178.56 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity110.12 m³·mol⁻¹ChemAxon
Polarizability39.4 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pbi-0695600000-a0120629273665ca15f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06vi-2971000000-d615079c6b906e863a12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00or-4900000000-79ed37266c7aeb68926bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0229800000-eaee06f3f8dde1a450deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-3f6d5429e2b8a60045e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06r6-9300000000-7d9fad1352bf61274833Spectrum
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 ID114750
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available