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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL199392
CHEMBL199392
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H14ClNO5S

Additional synonyms for CHEMBL199392 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c3ccc(OC)cc3
Standard InChI InChI=1S/C17H14ClNO5S/c1-23-11-4-6-12(7-5-11)25(21,22)16-13- ...
Download InChI
Standard InChI Key RKGCTVYCLIHJPE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL199392

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
379.8 379.0281 3.45 4 85.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.29 - 3.62 3.62 3 25 0.7

Structural Alerts

There are 1 structural alerts for CHEMBL199392. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RKGCTVYCLIHJPE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL199392



PubChem 11603312
PubChem: Thomson Pharma 16706075
ZINC ZINC000013680310

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