ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL201451
CHEMBL201451
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H23NO7S

Additional synonyms for CHEMBL201451 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1Sc3cc(OC)c(OC)c(OC)c3
Standard InChI InChI=1S/C21H23NO7S/c1-24-14-9-12-13(10-15(14)25-2)22-18(21( ...
Download InChI
Standard InChI Key IRGPDBWEENZUJV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL201451

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
433.5 433.1195 4.15 8 88.24 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.7 - 1.37 1.37 3 30 0.53

Structural Alerts

There are 1 structural alerts for CHEMBL201451. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IRGPDBWEENZUJV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL201451



IBM Patent System D40F1F9D7BA65E6629CC86C5BEB1A276
PubChem 11597229
PubChem: Thomson Pharma 16699872
SureChEMBL SCHEMBL5807941
ZINC ZINC000013680339

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