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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL455654
CHEMBL455654
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H17Cl2F4N3O3S

Additional synonyms for CHEMBL455654 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C1CCN(CC1)c2c(Cl)cc(cc2Cl)C(=O)Nc3nc(cs3)c4cccc(c4F)C( ...
Download SMILES
Standard InChI InChI=1S/C23H17Cl2F4N3O3S/c24-15-8-12(9-16(25)19(15)32-6-4-1 ...
Download InChI
Standard InChI Key FKHXXBFHTKQRMY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL455654

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
562.4 561.0304 6.3 6 110.77 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 2 6 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.47 1.04 6.74 3.57 3 36 0.34

Structural Alerts

There are 2 structural alerts for CHEMBL455654. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FKHXXBFHTKQRMY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL455654



BindingDB 50248023
PubChem 44564644
ZINC ZINC000044358885

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