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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2152040
CHEMBL2152040
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H36N2O6S

Additional synonyms for CHEMBL2152040 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCCCCCS(=O)(=O)N[C@H](CO)[C@H](O)c1ccc(cc1)[N+](=O)[O- ...
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Standard InChI InChI=1S/C21H36N2O6S/c1-2-3-4-5-6-7-8-9-10-11-16-30(28,29)22 ...
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Standard InChI Key NFKQILDBHDOUPO-NHCUHLMSSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2152040

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
444.6 444.2294 3.83 17 129.77 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.4 - 4.8 4.79 1 30 0.19

Structural Alerts

There are 14 structural alerts for CHEMBL2152040. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NFKQILDBHDOUPO-NHCUHLMSSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2152040



BindingDB 50392471
Brenda 205668
PubChem 71456552
PubChem: Thomson Pharma 163439682
ZINC ZINC000095578943

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