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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1569781
CHEMBL1569781
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H13NO4

Additional synonyms for CHEMBL1569781 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(NCc1ccc2OCOc2c1)\C=C\c3occc3
Standard InChI InChI=1S/C15H13NO4/c17-15(6-4-12-2-1-7-18-12)16-9-11-3-5-13- ...
Download InChI
Standard InChI Key DUBNFGOONLXJAJ-GQCTYLIASA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1569781

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
271.3 271.0845 2.25 4 60.7 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.62 - 3.09 3.09 2 20 0.87

Structural Alerts

There are 3 structural alerts for CHEMBL1569781. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DUBNFGOONLXJAJ-GQCTYLIASA-N
PubChem SID: 24790715

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1569781



eMolecules 25895591
Mcule MCULE-3346278004
MolPort MolPort-001-638-605
PubChem 878107
ZINC ZINC000000447502

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