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Record Information
Version3.6
Creation Date2013-07-09 16:12:06 UTC
Update Date2016-02-11 08:16:53 UTC
HMDB IDHMDB61005
Secondary Accession NumbersNone
Metabolite Identification
Common Namerepaglinide aromatic amine
Descriptionrepaglinide aromatic amine is a metabolite of repaglinide. Repaglinide is for the treatment of type II diabetes. It is supplied by Novo Nordisk. It is sold in Japan by Dainippon Sumitomo Pharma. Repaglinide belongs to the meglitinide class of blood glucose-lowering drugs. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC22H28N2O4
Average Molecular Weight384.4687
Monoisotopic Molecular Weight384.204907394
IUPAC Name4-({[1-(2-aminophenyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-2-ethoxybenzoic acid
Traditional Name4-({[1-(2-aminophenyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-2-ethoxybenzoic acid
CAS Registry NumberNot Available
SMILES
CCOC1=C(C=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N)=C1)C(O)=O
InChI Identifier
InChI=1/C22H28N2O4/c1-4-28-20-12-15(9-10-17(20)22(26)27)13-21(25)24-19(11-14(2)3)16-7-5-6-8-18(16)23/h5-10,12,14,19H,4,11,13,23H2,1-3H3,(H,24,25)(H,26,27)
InChI KeyInChIKey=OSCVKZCOJUTUFD-UHFFFAOYNA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
  • Membrane (predicted from logP)
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.004 mg/mLALOGPS
logP3.6ALOGPS
logP3.67ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.95ChemAxon
pKa (Strongest Basic)3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.14 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity110.48 m3·mol-1ChemAxon
Polarizability42.06 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00338
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB61005
Metagene LinkHMDB61005
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available