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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3318524
CHEMBL3318524
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H14N2O2S2

Additional synonyms for CHEMBL3318524 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nnc(SC2=C(O)CC(CC2=O)c3ccccc3)s1
Standard InChI InChI=1S/C15H14N2O2S2/c1-9-16-17-15(20-9)21-14-12(18)7-11(8- ...
Download InChI
Standard InChI Key VMTKURQKDSYWAK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3318524

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
318.4 318.0497 3.85 3 63.08 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.86 - 2.72 -.76 2 21 0.93

Structural Alerts

There are 1 structural alerts for CHEMBL3318524. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VMTKURQKDSYWAK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3318524



BindingDB 50052292
PubChem 118708973

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