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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL292115
CHEMBL292115
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H32N2O3S

Additional synonyms for CHEMBL292115 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCO[C@@H]1CC[C@@](CS)(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC
Standard InChI InChI=1S/C21H32N2O3S/c1-3-13-26-17-9-11-21(15-27,12-10-17)20 ...
Download InChI
Standard InChI Key NHZWCEOFHAJQQT-BBTUJRGHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL292115

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
392.6 392.2134 2.75 9 67.43 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.34 - 3.2 3.2 1 27 0.57

Structural Alerts

There are 8 structural alerts for CHEMBL292115. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NHZWCEOFHAJQQT-BBTUJRGHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL292115



BindingDB 50073898
IBM Patent System A1238E75F54E59687F2648364FB7BD64
SureChEMBL SCHEMBL7989207
ZINC ZINC000100821458

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