ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL447830
CHEMBL447830
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H19NO2S

Additional synonyms for CHEMBL447830 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(SC)c(OC)cc1CC(C)N
Standard InChI InChI=1S/C12H19NO2S/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14- ...
Download InChI
Standard InChI Key COBYBOVXXDQRAU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL447830

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
241.4 241.1136 2.32 5 44.48 BASE


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
- 9.54 2.29 .2 1 16 0.8

Structural Alerts

There are no structural alerts for CHEMBL447830

Compound Cross References

ChemSpider ChemSpider:COBYBOVXXDQRAU-UHFFFAOYSA-N
Wikipedia Aleph_(psychedelic)

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL447830



ACToR 61638-07-1 69519-59-1
BindingDB 50164329
Nikkaji J273.478H
PubChem 143828
SureChEMBL SCHEMBL715166

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