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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL457042
CHEMBL457042
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H11ClN2O2S

Additional synonyms for CHEMBL457042 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O
Standard InChI InChI=1S/C15H11ClN2O2S/c1-8-2-4-9(5-3-8)15-14(17-18-21-15)10 ...
Download InChI
Standard InChI Key QVCCDDRAHNCHNO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL457042

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
318.8 318.023 4.25 2 66.24 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.63 - 4 3 3 21 0.74

Structural Alerts

There are no structural alerts for CHEMBL457042

Compound Cross References

ChemSpider ChemSpider:QVCCDDRAHNCHNO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL457042



BindingDB 50276572
IBM Patent System 39308A88A664B61839FED77F1C07538B
PubChem 44468396
PubChem: Thomson Pharma 85748235
SureChEMBL SCHEMBL484679
ZINC ZINC000040380039

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