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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL381554
CHEMBL381554
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H26N2O6S2

Additional synonyms for CHEMBL381554 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N2C[C@H](CCO)SC(C)(C)[C@@H]2C(=O)NO
Standard InChI InChI=1S/C19H26N2O6S2/c1-4-5-12-27-14-6-8-16(9-7-14)29(25,26 ...
Download InChI
Standard InChI Key MGQZHWBYKGXMDX-RDJZCZTQSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL381554

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
442.6 442.1232 1.23 7 116.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.24 - 3.9 3.9 1 29 0.33

Structural Alerts

There are 7 structural alerts for CHEMBL381554. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MGQZHWBYKGXMDX-RDJZCZTQSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL381554



BindingDB 50180998
PubChem 44409390
ZINC ZINC000028572160

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