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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1813008
CHEMBL1813008
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H23NO5S

Additional synonyms for CHEMBL1813008 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)c3cccs3)cc1)C(=O)O
Standard InChI InChI=1S/C21H23NO5S/c1-3-25-18(21(23)24)13-15-6-8-16(9-7-15) ...
Download InChI
Standard InChI Key MDURWMBTDAVDFG-SFHVURJKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1813008

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 4.37 10 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
3.61 1.55 2 -1.47 3 28 0.54

Structural Alerts

There are no structural alerts for CHEMBL1813008

Compound Cross References

ChemSpider ChemSpider:MDURWMBTDAVDFG-SFHVURJKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1813008



BindingDB 50349811
IBM Patent System F9684365FA25D40A005F502C5D1F829E
PubChem 56669689
SureChEMBL SCHEMBL4025978
ZINC ZINC000003950456

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