ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

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

Sources

  • GSK Malaria Screening
  • St Jude Leishmania Screening

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 3.75 6 71.41 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 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

Structural Alerts

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

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
spacer