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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL513871
CHEMBL513871
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H19N3O2S

Additional synonyms for CHEMBL513871 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CS(=O)(=O)Nc1cccc(c1)c2ccccc2[C@@H]3Cc4nccn4C3
Standard InChI InChI=1S/C19H19N3O2S/c1-25(23,24)21-16-6-4-5-14(11-16)17-7-2 ...
Download InChI
Standard InChI Key FKMTZJPWARGCCN-OAHLLOKOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL513871

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
353.5 353.1198 3.26 4 63.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.33 7.45 2.95 2.61 3 25 0.78

Structural Alerts

There are 1 structural alerts for CHEMBL513871. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FKMTZJPWARGCCN-OAHLLOKOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL513871



BindingDB 50258590
PubChem 44574104
ZINC ZINC000040895634

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