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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL381320
CHEMBL381320
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H17NO2S

Additional synonyms for CHEMBL381320 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(OCc1ccccc1)c2[nH]c3ccccc3c2Sc4ccccc4
Standard InChI InChI=1S/C22H17NO2S/c24-22(25-15-16-9-3-1-4-10-16)20-21(26-1 ...
Download InChI
Standard InChI Key MLSSAEMBGUJSDQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL381320

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
359.5 359.098 5.68 5 42.09 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 1 3 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.96 - 5.18 5.18 4 26 0.47

Structural Alerts

There are 1 structural alerts for CHEMBL381320. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MLSSAEMBGUJSDQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL381320



IBM Patent System 87A029FECD36DDC4C40213ACA742AD80
PubChem 11710205
PubChem: Thomson Pharma 16815043
SureChEMBL SCHEMBL5812479
ZINC ZINC000013680293

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