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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL498416
CHEMBL498416
Compound Name
ChEMBL Synonyms L-Kynurenine
Max Phase 0
Trade Names
Molecular Formula C10H12N2O3

Additional synonyms for CHEMBL498416 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H](CC(=O)c1ccccc1N)C(=O)O
Standard InChI InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h ...
Download InChI
Standard InChI Key YGPSJZOEDVAXAB-QMMMGPOBSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL498416

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
208.2 208.0848 -2.75 4 106.41 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.22 7.75 .58 -2.06 1 15 0.37

Structural Alerts

There are 5 structural alerts for CHEMBL498416. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YGPSJZOEDVAXAB-QMMMGPOBSA-N
PubChem SID: 26756700
Wikipedia Kynurenine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL498416



ACToR 2922-83-0
Brenda 2201 409 51735 106641
ChEBI 57959 16946
DrugBank DB02070
eMolecules 539847
FDA SRS 02JW4J5R44
Human Metabolome Database HMDB0000684
IBM Patent System CBEE38AF9F06F673BB3728D156F2AC78
KEGG Ligand C00328
Mcule MCULE-9931264693
Metabolights MTBLC16946 MTBLC57959
MolPort MolPort-003-941-884
Nikkaji J208.656E
PDBe KYN
PubChem 161166 6971029
PubChem: Thomson Pharma 16167593
Recon Lkynr
Rhea 57959
SureChEMBL SCHEMBL20875
ZINC ZINC000000895186

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/YGPSJZOEDVAXAB-QMMMGPOBSA-N spacer
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