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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12361
CHEMBL12361
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H14N2O3

Additional synonyms for CHEMBL12361 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(O)C(=O)\C=C\c1ccc2Oc3ccccc3Nc2c1
Standard InChI InChI=1S/C16H14N2O3/c1-18(20)16(19)9-7-11-6-8-15-13(10-11)17 ...
Download InChI
Standard InChI Key TZFULZHQWFXYCG-VQHVLOKHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL12361

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
282.3 282.1004 3.4 2 61.8 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.44 1.36 2.96 2.92 2 21 0.43

Structural Alerts

There are 9 structural alerts for CHEMBL12361. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TZFULZHQWFXYCG-VQHVLOKHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12361



BindingDB 50279846
PubChem 44268055
ZINC ZINC000036222756

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