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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1221587
CHEMBL1221587
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H18N2O3S

Additional synonyms for CHEMBL1221587 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H](CNCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23
Standard InChI InChI=1S/C17H18N2O3S/c20-13-7-6-12(16-15(13)19-17(22)23-16)1 ...
Download InChI
Standard InChI Key GWTZHGSOVZFFPA-AWEZNQCLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1221587

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
330.4 330.1038 2.59 6 106.89 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.33 8.78 2.32 .96 2 23 0.48

Structural Alerts

There are 3 structural alerts for CHEMBL1221587. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GWTZHGSOVZFFPA-AWEZNQCLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1221587



BindingDB 50324844
PubChem 49864356
ZINC ZINC000058582334

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