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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:43:13 UTC
Update Date2021-09-26 22:59:56 UTC
HMDB IDHMDB0249216
Secondary Accession NumbersNone
Metabolite Identification
Common NameBindarit
DescriptionBindarit belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. Bindarit is an extremely weak basic (essentially neutral) compound (based on its pKa). Bindarit has been used in trials studying the prevention and treatment of Coronary Restenosis and Diabetic Nephropathy. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bindarit is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bindarit 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
Synonyms
ValueSource
AF 2838ChEMBL
2-((1-Benzyl-1H-indazol-3-yl)methoxy)-2-methylpropionic acidMeSH
2-((1-Benzyl-3-indazolyl)methoxy)-2-methylpropionic acidMeSH
2-((-1-Benzyl-indazol-3-yl)methoxy)-2-methylpropionic acidMeSH
Chemical FormulaC19H20N2O3
Average Molecular Weight324.38
Monoisotopic Molecular Weight324.147392512
IUPAC Name2-[(1-benzyl-1H-indazol-3-yl)methoxy]-2-methylpropanoic acid
Traditional Namebindarit
CAS Registry NumberNot Available
SMILES
CC(C)(OCC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12)C(O)=O
InChI Identifier
InChI=1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)
InChI KeyMTHORRSSURHQPZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrazoles
Sub ClassIndazoles
Direct ParentIndazoles
Alternative Parents
Substituents
  • Benzopyrazole
  • Indazole
  • Monocyclic benzene moiety
  • Benzenoid
  • Azole
  • Pyrazole
  • Heteroaromatic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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 IDDB12739
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71354
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 ]