ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL126432
CHEMBL126432
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H21NO2S

Additional synonyms for CHEMBL126432 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCSc1cc(OC)c(CCN)cc1OC
Standard InChI InChI=1S/C13H21NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13 ...
Download InChI
Standard InChI Key OLEVEPDJOFPJTF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL126432

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
255.4 255.1293 2.64 7 69.78 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
- 9.53 2.96 .87 1 17 0.76

Structural Alerts

There are no structural alerts for CHEMBL126432

Compound Cross References

ChemSpider ChemSpider:OLEVEPDJOFPJTF-UHFFFAOYSA-N
Wikipedia 2C-T-7

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL126432



ACToR 207740-26-9
DrugBank DB01458
eMolecules 977275
FDA SRS TJG366J9BA
IBM Patent System B4AA94595676F74E4630433DA3D0A249
Nikkaji J1.017.005B
PubChem 24728635
PubChem: Thomson Pharma 58100508
SureChEMBL SCHEMBL1048251
ZINC ZINC000002513913

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