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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1554553
CHEMBL1554553
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H21NO6

Additional synonyms for CHEMBL1554553 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(CC(=O)O)C(=O)CCC1=C(C)c2cc3c(C)c(C)oc3cc2OC1=O
Standard InChI InChI=1S/C20H21NO6/c1-10-12(3)26-16-8-17-15(7-14(10)16)11(2) ...
Download InChI
Standard InChI Key WFDKFZWBQGLSEQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1554553

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
371.4 371.1369 2.94 5 100.96 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.52 - 2.27 -1.37 3 27 0.69

Structural Alerts

There are 5 structural alerts for CHEMBL1554553. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WFDKFZWBQGLSEQ-UHFFFAOYSA-N
PubChem SID: 49647296

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1554553



eMolecules 4809934
Mcule MCULE-8947306506
MolPort MolPort-002-520-159
PubChem 1754591
ZINC ZINC000002098509

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