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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL476614
CHEMBL476614
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H24N2O4

Additional synonyms for CHEMBL476614 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O
Standard InChI InChI=1S/C19H24N2O4/c1-25-17(23)15-3-2-14(7-16(15)22)20-18(2 ...
Download InChI
Standard InChI Key PXJSHQUWAKRZPH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL476614

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
344.4 344.1736 3.27 3 87.66 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.61 - 5.34 5.34 1 25 0.73

Structural Alerts

There are 2 structural alerts for CHEMBL476614. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PXJSHQUWAKRZPH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL476614



BindingDB 25733
Brenda 40312
PubChem 25093348
SureChEMBL SCHEMBL15335335
ZINC ZINC000040403252

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