ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1813003
CHEMBL1813003
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H21NO5S

Additional synonyms for CHEMBL1813003 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCO[C@@H](Cc1ccc(OCc2nc(oc2C)c3cccs3)cc1)C(=O)O
Standard InChI InChI=1S/C20H21NO5S/c1-3-24-17(20(22)23)11-14-6-8-15(9-7-14) ...
Download InChI
Standard InChI Key XVMBSQQFBULZPM-KRWDZBQOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1813003

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
387.5 387.114 4.32 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 .86 1.52 -1.95 3 27 0.59

Structural Alerts

There are no structural alerts for CHEMBL1813003

Compound Cross References

ChemSpider ChemSpider:XVMBSQQFBULZPM-KRWDZBQOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1813003



BindingDB 50349807
IBM Patent System CA3EA068BDCA61C1A38DE7A82C52F982
PubChem 56659347
SureChEMBL SCHEMBL4025234
ZINC ZINC000003950459

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