ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL380903
CHEMBL380903
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H19NO4S

Additional synonyms for CHEMBL380903 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1[nH]c2ccc(OC)cc2c1Sc3cccc(OC)c3
Standard InChI InChI=1S/C19H19NO4S/c1-4-24-19(21)17-18(25-14-7-5-6-12(10-14 ...
Download InChI
Standard InChI Key XWJPQPYTEYFHPM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL380903

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
357.4 357.1035 4.51 6 60.55 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.61 - 3.57 3.57 3 25 0.66

Structural Alerts

There are 1 structural alerts for CHEMBL380903. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XWJPQPYTEYFHPM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL380903



IBM Patent System 8C2A191C9E0895BF84F4A7898B22AE10
PubChem 11610125
PubChem: Thomson Pharma 16712991
SureChEMBL SCHEMBL5812329
ZINC ZINC000013680327

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