ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL203031
CHEMBL203031
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H23NO6S

Additional synonyms for CHEMBL203031 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1[nH]c2ccc(OC)cc2c1Sc3cc(OC)c(OC)c(OC)c3
Standard InChI InChI=1S/C21H23NO6S/c1-6-28-21(23)18-20(14-9-12(24-2)7-8-15( ...
Download InChI
Standard InChI Key XQQCQCPFCINRKZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL203031

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
417.5 417.1246 4.53 8 79.01 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.52 - 2.87 2.87 3 29 0.54

Structural Alerts

There are 1 structural alerts for CHEMBL203031. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XQQCQCPFCINRKZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL203031



IBM Patent System 20E7CF868EA2799073173E203EF6290D
Nikkaji J3.053.537E
PubChem 11683143
PubChem: Thomson Pharma 16787328
SureChEMBL SCHEMBL5808169
ZINC ZINC000013680331

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