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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL442576
CHEMBL442576
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H12N2O4

Additional synonyms for CHEMBL442576 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(CC(=O)c1cccc(O)c1N)C(=O)O
Standard InChI InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)1 ...
Download InChI
Standard InChI Key VCKPUUFAIGNJHC-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL442576

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
224.2 224.0797 -2.99 4 126.64 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 6 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.16 7.65 .29 -2.35 1 16 0.25

Structural Alerts

There are 6 structural alerts for CHEMBL442576. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VCKPUUFAIGNJHC-UHFFFAOYSA-N
Wikipedia 3-Hydroxykynurenine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL442576



ACToR 606-14-4 2147-61-7
Atlas 3-hydroxy-DL-kynurenine
ChEBI 1547
eMolecules 539011
Human Metabolome Database HMDB00732
IBM Patent System A31842E6AB473353D499246ACF95E317
KEGG Ligand C02794
MolPort MolPort-003-941-616
Nikkaji J16.831I
PubChem 25244175 89
PubChem: Thomson Pharma 15196045
SureChEMBL SCHEMBL180582

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