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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL548395
CHEMBL548395
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H19N3OS

Additional synonyms for CHEMBL548395 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCn1c(C)cc(C=C2SC(=Nc3ccccc3)NC2=O)c1C
Standard InChI InChI=1S/C18H19N3OS/c1-4-21-12(2)10-14(13(21)3)11-16-17(22)2 ...
Download InChI
Standard InChI Key ZPQHJGQIEUHJLQ-UHFFFAOYSA-N

Sources

  • GSK Malaria Screening
  • St Jude Leishmania Screening

Alternate Forms of Compound in ChEMBL


CHEMBL548395

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
325.4 325.1249 3.72 3 71.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.44 - 3.67 3.64 2 23 0.87

Structural Alerts

There are 4 structural alerts for CHEMBL548395. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZPQHJGQIEUHJLQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL548395



eMolecules 26582857
Mcule MCULE-3878903410
MolPort MolPort-019-783-492
PubChem 5149407

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