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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL117578
CHEMBL117578
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H26ClNO5S

Additional synonyms for CHEMBL117578 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1cc(ccc1OCCCOc2cccc(c2)C3SC(=O)NC3=O)C(=O)c4ccc(Cl)cc4
Standard InChI InChI=1S/C28H26ClNO5S/c1-2-5-19-16-20(25(31)18-8-11-22(29)12 ...
Download InChI
Standard InChI Key KNXZBQQFZRNCJT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL117578

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
524 523.122 6.4 11 81.7 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 2 6 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.97 - 7.01 5.67 3 36 0.23

Structural Alerts

There are 4 structural alerts for CHEMBL117578. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KNXZBQQFZRNCJT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL117578



PubChem 44345265

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