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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL596731
CHEMBL596731
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H27BrN2O2

Additional synonyms for CHEMBL596731 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Br.CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34
Standard InChI InChI=1S/C20H26N2O2.BrH/c1-3-13-12-22-9-7-14(13)10-19(22)20( ...
Download InChI
Standard InChI Key BKKQYYLUFOIOJF-DSXUQNDKSA-N

Sources

  • GSK Malaria Screening
  • St Jude Leishmania Screening

Alternate Forms of Compound in ChEMBL


CHEMBL596731

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
326.4 326.1994 3.4 4 45.59 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.8 9.84 3.24 .9 2 24 0.94

Structural Alerts

There are no structural alerts for CHEMBL596731

Compound Cross References

ChemSpider ChemSpider:BKKQYYLUFOIOJF-DSXUQNDKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL596731



FDA SRS Q26K81T6MC
PubChem 21125220
PubChem: Thomson Pharma 81045246

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