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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL92816
CHEMBL92816
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H14N2S

Additional synonyms for CHEMBL92816 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)c1ccc(cc1)c2nc3ccccc3s2
Standard InChI InChI=1S/C15H14N2S/c1-17(2)12-9-7-11(8-10-12)15-16-13-5-3-4- ...
Download InChI
Standard InChI Key HYKGLCSXVAAXNC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL92816

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
254.4 254.0878 4.03 2 16.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.89 3.86 3.86 3 18 0.69

Structural Alerts

There are no structural alerts for CHEMBL92816

Compound Cross References

ChemSpider ChemSpider:HYKGLCSXVAAXNC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL92816



ACToR 10205-56-8
BindingDB 50129791
Brenda 26304
eMolecules 1125638
EPA CompTox Dashboard DTXSID00144559
IBM Patent System 4DF4CFFE0E75F3EC7B67C132CFCD46C0
Mcule MCULE-2268830886
MolPort MolPort-000-864-044
Nikkaji J902.430A
PubChem 95755
PubChem: Thomson Pharma 15094672
SureChEMBL SCHEMBL61917
ZINC ZINC000000019636

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