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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL441632
CHEMBL441632
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H20BrNO3S

Additional synonyms for CHEMBL441632 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Br-].COc1cc2cc(sc2cc1OC)C(=O)CCc3cc[n+](C)cc3
Standard InChI InChI=1S/C19H20NO3S.BrH/c1-20-8-6-13(7-9-20)4-5-15(21)19-11- ...
Download InChI
Standard InChI Key OTSZGBIMLSJDQL-UHFFFAOYSA-M

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL441632

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
342.4 342.1158 3.56 6 39.41 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.78 -.78 3 24 0.51

Structural Alerts

There are 3 structural alerts for CHEMBL441632. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OTSZGBIMLSJDQL-UHFFFAOYSA-M

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL441632



PubChem 44320240

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