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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3286988
CHEMBL3286988
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H15ClN2O4S

Additional synonyms for CHEMBL3286988 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(\C=C\2/Sc3nc(cn3C2=O)c4cccc(Cl)c4)cc(OC)c1O
Standard InChI InChI=1S/C20H15ClN2O4S/c1-26-15-6-11(7-16(27-2)18(15)24)8-17 ...
Download InChI
Standard InChI Key UCYVFUSXGNJNEO-IUXPMGMMSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3286988

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
414.9 414.0441 3.35 4 73.06 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.74 - 4.77 4.75 4 28 0.55

Structural Alerts

There are 2 structural alerts for CHEMBL3286988. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UCYVFUSXGNJNEO-IUXPMGMMSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3286988



BindingDB 50020865
PubChem 73297137
SureChEMBL SCHEMBL16764387
ZINC ZINC000169353884

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