ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1813006
CHEMBL1813006
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H23NO5S

Additional synonyms for CHEMBL1813006 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCO[C@@H](Cc1ccc(OCc2nc(oc2C)c3ccc(C)s3)cc1)C(=O)O
Standard InChI InChI=1S/C21H23NO5S/c1-4-25-18(21(23)24)11-15-6-8-16(9-7-15) ...
Download InChI
Standard InChI Key FUFHOCLTOXNJGX-SFHVURJKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1813006

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
401.5 401.1297 4.63 9 81.79 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.59 .77 1.42 -2.06 3 28 0.56

Structural Alerts

There are no structural alerts for CHEMBL1813006

Compound Cross References

ChemSpider ChemSpider:FUFHOCLTOXNJGX-SFHVURJKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1813006



BindingDB 50349809
IBM Patent System 04D4F991D475D7D2B0D9711A07B0741B
PubChem 56659348
SureChEMBL SCHEMBL4030191
ZINC ZINC000072106200

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