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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1813011
CHEMBL1813011
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H25NO5S

Additional synonyms for CHEMBL1813011 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCO[C@@H](Cc1ccc(OCCc2nc(oc2C)c3ccc(C)s3)cc1)C(=O)O
Standard InChI InChI=1S/C22H25NO5S/c1-4-26-19(22(24)25)13-16-6-8-17(9-7-16) ...
Download InChI
Standard InChI Key KACYCSASEXQENA-IBGZPJMESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1813011

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
415.5 415.1453 4.67 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 1.45 1.89 -1.58 3 29 0.52

Structural Alerts

There are no structural alerts for CHEMBL1813011

Compound Cross References

ChemSpider ChemSpider:KACYCSASEXQENA-IBGZPJMESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1813011



BindingDB 50349813
IBM Patent System ABE26E703C0D897AA1CBB9A4BFE08223
PubChem 53233135
PubChem: Thomson Pharma 124341973
SureChEMBL SCHEMBL4025371
ZINC ZINC000072107800

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