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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL96451
CHEMBL96451
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H26FNO5S

Additional synonyms for CHEMBL96451 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc3cccc(c3)C4SC(=O)NC4=O
Standard InChI InChI=1S/C27H26FNO5S/c1-2-5-18-16-23(34-21-10-8-20(28)9-11-2 ...
Download InChI
Standard InChI Key BEESZPXMMFEPAP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL96451

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
495.6 495.1516 6.44 11 73.86 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.97 - 7.25 5.91 3 35 0.31

Structural Alerts

There are 3 structural alerts for CHEMBL96451. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BEESZPXMMFEPAP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL96451



Nikkaji J2.028.390D
PubChem 22459015
SureChEMBL SCHEMBL5205732

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