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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1221680
CHEMBL1221680
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H24N2O4S

Additional synonyms for CHEMBL1221680 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H](CN[C@@H]1CCC[C@H]1OCc2ccccc2)c3ccc(O)c4NC(=O)Sc34
Standard InChI InChI=1S/C21H24N2O4S/c24-16-10-9-14(20-19(16)23-21(26)28-20) ...
Download InChI
Standard InChI Key QTWVYUJFBIVOHT-BPQIPLTHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1221680

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
400.5 400.1457 3.06 7 94.58 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.33 8.62 3.15 1.81 3 28 0.49

Structural Alerts

There are 2 structural alerts for CHEMBL1221680. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QTWVYUJFBIVOHT-BPQIPLTHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1221680



BindingDB 50324854
PubChem 49864395
ZINC ZINC000058575605

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