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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL258397
CHEMBL258397
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H13NO4

Additional synonyms for CHEMBL258397 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2OC(=O)c3c(ccc4NC(=O)C=C(C)c34)c2c1
Standard InChI InChI=1S/C18H13NO4/c1-9-7-15(20)19-13-5-4-11-12-8-10(22-2)3- ...
Download InChI
Standard InChI Key MSPSWWVRYDIWON-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL258397

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
307.3 307.0845 3.1 1 72.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.32 - 2.87 2.87 4 23 0.43

Structural Alerts

There are 2 structural alerts for CHEMBL258397. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MSPSWWVRYDIWON-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL258397



BindingDB 50373244
IBM Patent System 80D2941D3BEDAB2807E488C57B6FB92A
PubChem 25016977
PubChem: Thomson Pharma 56360589
SureChEMBL SCHEMBL4179328
ZINC ZINC000029043570

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