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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL585779
CHEMBL585779
Compound Name
ChEMBL Synonyms GNF-Pf-4849 | SJ000128936
Max Phase 0
Trade Names
Molecular Formula C21H16BrN3O

Additional synonyms for CHEMBL585779 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1c(ccc2cccnc12)C(Nc3ccccn3)c4ccc(Br)cc4
Standard InChI InChI=1S/C21H16BrN3O/c22-16-9-6-15(7-10-16)19(25-18-5-1-2-12 ...
Download InChI
Standard InChI Key GJOFFFPLJMPGBK-UHFFFAOYSA-N

Sources

  • Novartis Malaria Screening
  • St Jude Malaria Screening

Alternate Forms of Compound in ChEMBL


CHEMBL585779

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
406.3 405.0477 5.3 4 58.04 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 1 4 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.12 9.43 4.06 2.68 4 26 0.48

Structural Alerts

There are 3 structural alerts for CHEMBL585779. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GJOFFFPLJMPGBK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL585779



eMolecules 1997252
Mcule MCULE-1264064406
MolPort MolPort-002-119-321
PubChem 2895264
SureChEMBL SCHEMBL15783085

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