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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1580092
CHEMBL1580092
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H15NO2S

Additional synonyms for CHEMBL1580092 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1c(C)c(Cc2ccccc2)sc1N
Standard InChI InChI=1S/C14H15NO2S/c1-9-11(8-10-6-4-3-5-7-10)18-13(15)12(9) ...
Download InChI
Standard InChI Key PTBWTJQJRHYZMJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1580092

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
261.4 261.0823 3.02 3 52.32 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .42 3.48 3.48 2 18 0.86

Structural Alerts

There are 3 structural alerts for CHEMBL1580092. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PTBWTJQJRHYZMJ-UHFFFAOYSA-N
PubChem SID: 24804965

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1580092



eMolecules 1085719
Mcule MCULE-1617433337
MolPort MolPort-001-025-755
PubChem 621516
ZINC ZINC000000103705

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