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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1221589
CHEMBL1221589
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H20N2O3S

Additional synonyms for CHEMBL1221589 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H](CNCCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23
Standard InChI InChI=1S/C18H20N2O3S/c21-14-9-8-13(17-16(14)20-18(23)24-17)1 ...
Download InChI
Standard InChI Key FCMXOBKPGZCHAZ-HNNXBMFYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1221589

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
344.4 344.1195 3.04 7 106.89 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
8.34 9.03 2.48 .89 2 24 0.46

Structural Alerts

There are 4 structural alerts for CHEMBL1221589. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FCMXOBKPGZCHAZ-HNNXBMFYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1221589



BindingDB 50324846
PubChem 49864358
ZINC ZINC000058583964

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