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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL546966
CHEMBL546966
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H25N3O3

Additional synonyms for CHEMBL546966 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(cc1)n2c(C)cc(C(=O)CN3C(=O)NC(Cc4ccccc4)C3=O)c2C
Standard InChI InChI=1S/C25H25N3O3/c1-16-9-11-20(12-10-16)28-17(2)13-21(18( ...
Download InChI
Standard InChI Key VABUILLAJJHODP-UHFFFAOYSA-N

Structural Alerts

There are 3 structural alerts for CHEMBL546966. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL546966

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
415.5 415.1896 4 6 71.41 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.01 - 3.03 2.94 3 31 0.49

Compound Cross References

ChemSpider ChemSpider:VABUILLAJJHODP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL546966



eMolecules 3346466
Mcule MCULE-9731461074
MolPort MolPort-004-284-368
PubChem 4883549

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