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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL454166
CHEMBL454166
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H18N2O5

Additional synonyms for CHEMBL454166 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)Oc2ccc(cc2[C@@H](NC(=O)c3ccc4OCOc4c3)[C@@H]1O)C#N
Standard InChI InChI=1S/C20H18N2O5/c1-20(2)18(23)17(13-7-11(9-21)3-5-14(13) ...
Download InChI
Standard InChI Key LCMULRGEZDKTHJ-MSOLQXFVSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL454166

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
366.4 366.1216 2.29 2 100.81 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.75 - 2.56 2.56 2 27 0.85

Structural Alerts

There are no structural alerts for CHEMBL454166

Compound Cross References

ChemSpider ChemSpider:LCMULRGEZDKTHJ-MSOLQXFVSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL454166



BindingDB 50247707
PubChem 44564182
ZINC ZINC000040846424

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