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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL299155
CHEMBL299155
Compound Name TRANSTORINE
ChEMBL Synonyms Kynurenic Acid
Max Phase 0
Trade Names
Molecular Formula C10H7NO3

Additional synonyms for CHEMBL299155 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C1=CC(=O)c2ccccc2N1
Standard InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5 ...
Download InChI
Standard InChI Key HCZHHEIFKROPDY-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL299155

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
189.2 189.0426 1.23 1 70.16 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.49 .36 .77 -2.69 2 14 0.71

Structural Alerts

There are 3 structural alerts for CHEMBL299155. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HCZHHEIFKROPDY-UHFFFAOYSA-N
PubChem SID: 11111352 SID: 11113415 SID: 124880498 SID: 124880499 SID: 26747099 SID: 26747100 SID: 26751656 SID: 50104346 SID: 50104347 SID: 50104348 SID: 56463252 SID: 85231101 SID: 90340624
Wikipedia Kynurenic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL299155



ACToR 13593-94-7 492-27-3
BindingDB 81975
Brenda 4824 51392 1323
ChEBI 18344
DrugBank DB11937
eMolecules 524689 2867735
EPA CompTox Dashboard DTXSID8075417
FDA SRS H030S2S85J
Guide to Pharmacology 2918
Human Metabolome Database HMDB0000715
IBM Patent System C42B6D4EBCA0DF970F0FC2B2C5B9AF25 E7CEAB6493D2E55A66E463F75C729D4D
KEGG Ligand C01717
LINCS LSM-24962
Mcule MCULE-4310803796
Metabolights MTBLC18344
MolPort MolPort-002-469-388 MolPort-000-881-826
Nikkaji J6.059C J377.339F
NMRShiftDB 20179948
PDBe KYA
PubChem 3845
PubChem: Drugs of the Future 22395914
PubChem: Thomson Pharma 15364517 15091858
SureChEMBL SCHEMBL22979
ZINC ZINC000008584773

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