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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL112742
CHEMBL112742
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H25NO4S

Additional synonyms for CHEMBL112742 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)C(=O)CCCCCCS(=O)(=O)c1ccc(cc1)c2ccccc2
Standard InChI InChI=1S/C21H25NO4S/c1-22-21(24)20(23)11-7-2-3-8-16-27(25,26 ...
Download InChI
Standard InChI Key QLQBBQADEGTADY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL112742

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
387.5 387.1504 3.39 10 80.31 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.61 - 3.65 3.65 2 27 0.5

Structural Alerts

There are 11 structural alerts for CHEMBL112742. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QLQBBQADEGTADY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL112742



BindingDB 50221937
PubChem 44340943
SureChEMBL SCHEMBL7368275
ZINC ZINC000013553325

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