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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL595689
CHEMBL595689
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H18F3NO3S

Additional synonyms for CHEMBL595689 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cnc2c(cccc2c1c3cccc(Oc4cccc(c4)S(=O)(=O)C)c3)C(F)(F)F
Standard InChI InChI=1S/C24H18F3NO3S/c1-15-14-28-23-20(10-5-11-21(23)24(25, ...
Download InChI
Standard InChI Key ZDUOYBOFMKORCT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL595689

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
457.5 457.0959 6.42 4 56.26 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.7 5.67 5.67 4 32 0.35

Structural Alerts

There are no structural alerts for CHEMBL595689

Compound Cross References

ChemSpider ChemSpider:ZDUOYBOFMKORCT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL595689



BindingDB 50305077
IBM Patent System 811E261FF0B637F17E841F77EE1F93A4
PubChem 25100150
PubChem: Thomson Pharma 56419846
SureChEMBL SCHEMBL4013862
ZINC ZINC000045351156

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