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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:40:52 UTC
Update Date2021-09-26 22:58:37 UTC
HMDB IDHMDB0248378
Secondary Accession NumbersNone
Metabolite Identification
Common NameAnagliptin
DescriptionAnagliptin belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review a significant number of articles have been published on Anagliptin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anagliptin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anagliptin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H25N7O2
Average Molecular Weight383.456
Monoisotopic Molecular Weight383.206973073
IUPAC NameN-(2-{[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino}-2-methylpropyl)-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
Traditional NameN-(2-{[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino}-2-methylpropyl)-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CAS Registry NumberNot Available
SMILES
CC1=NN2C=C(C=NC2=C1)C(=O)NCC(C)(C)NCC(=O)N1CCCC1C#N
InChI Identifier
InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)
InChI KeyLDXYBEHACFJIEL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Pyrazolopyrimidine
  • Pyrimidinecarboxamide
  • Pyrazolo[1,5-a]pyrimidine
  • Pyrimidine-5-carboxylic acid or derivatives
  • N-acylpyrrolidine
  • Pyrimidine
  • Heteroaromatic compound
  • Azole
  • Vinylogous amide
  • Tertiary carboxylic acid amide
  • Pyrazole
  • Pyrrolidine
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Secondary aliphatic amine
  • Carbonitrile
  • Nitrile
  • Secondary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Organic oxygen compound
  • Cyanide
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID64881546
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAnagliptin
METLIN IDNot Available
PubChem Compound67068474
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]