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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL142871
CHEMBL142871
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H13N3OS

Additional synonyms for CHEMBL142871 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(Oc1ccccc1c2nccs2)C3=NCCN3
Standard InChI InChI=1S/C13H13N3OS/c1-2-4-11(17-9-12-14-5-6-15-12)10(3-1)13 ...
Download InChI
Standard InChI Key WQQMEKYYFTXIEE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL142871

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
259.3 259.0779 2.19 4 46.51 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.76 2.52 .67 2 18 0.92

Structural Alerts

There are no structural alerts for CHEMBL142871

Compound Cross References

ChemSpider ChemSpider:WQQMEKYYFTXIEE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL142871



BindingDB 50000208
Nikkaji J1.693.304J
PubChem 44362196
ZINC ZINC000013437850

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