ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL373225
CHEMBL373225
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H19NO2S

Additional synonyms for CHEMBL373225 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)OC(=O)c1[nH]c2ccccc2c1Sc3ccccc3
Standard InChI InChI=1S/C19H19NO2S/c1-3-13(2)22-19(21)17-18(23-14-9-5-4-6-1 ...
Download InChI
Standard InChI Key KBCPRWWVTWWYJN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL373225

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
325.4 325.1136 5.27 5 42.09 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 1 3 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.96 - 4.86 4.86 3 23 0.65

Structural Alerts

There are 1 structural alerts for CHEMBL373225. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KBCPRWWVTWWYJN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL373225



PubChem 11508120
PubChem: Thomson Pharma 16610048

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