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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL528140
CHEMBL528140
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H24N4O2S

Additional synonyms for CHEMBL528140 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccnc(c1)n2c(C)cc(C=C3SC(=Nc4ccccc4)N(Cc5occc5)C3=O)c2C
Standard InChI InChI=1S/C27H24N4O2S/c1-18-11-12-28-25(14-18)31-19(2)15-21(2 ...
Download InChI
Standard InChI Key CKMRVKNPWCFQLU-UHFFFAOYSA-N

Sources

  • GSK Malaria Screening
  • St Jude Leishmania Screening

Alternate Forms of Compound in ChEMBL


CHEMBL528140

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
468.6 468.162 6.19 5 63.63 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.64 5.64 4 34 0.33

Structural Alerts

There are 6 structural alerts for CHEMBL528140. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CKMRVKNPWCFQLU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL528140



eMolecules 26598208
Mcule MCULE-8029156767
MolPort MolPort-019-728-023
PubChem 4533359

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