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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL586182
CHEMBL586182
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H21FN4S

Additional synonyms for CHEMBL586182 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(CN2CCN(CC2)c3ncnc4cc(sc34)c5ccccc5)cc1
Standard InChI InChI=1S/C23H21FN4S/c24-19-8-6-17(7-9-19)15-27-10-12-28(13-1 ...
Download InChI
Standard InChI Key FXWOXTXTZMNFRK-UHFFFAOYSA-N

Sources

  • GSK Malaria Screening
  • St Jude Leishmania Screening

Alternate Forms of Compound in ChEMBL


CHEMBL586182

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
404.5 404.1471 5.6 4 60.5 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.9 4.35 4.33 4 29 0.44

Structural Alerts

There are no structural alerts for CHEMBL586182

Compound Cross References

ChemSpider ChemSpider:FXWOXTXTZMNFRK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL586182



PubChem 44523935
ZINC ZINC000045322900

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