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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL494967
CHEMBL494967
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H9F5N2O3

Additional synonyms for CHEMBL494967 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1cccc2C(C(=O)Nc3occ(n3)C(F)(F)F)c4cccc(F)c4Oc12
Standard InChI InChI=1S/C18H9F5N2O3/c19-10-5-1-3-8-13(9-4-2-6-11(20)15(9)28 ...
Download InChI
Standard InChI Key CGHJVPSVHIGQSQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL494967

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
396.3 396.0533 4.85 2 64.36 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
11.12 - 2.02 2.02 3 28 0.63

Structural Alerts

There are 2 structural alerts for CHEMBL494967. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CGHJVPSVHIGQSQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL494967



BindingDB 50258227
PubChem 44573780
ZINC ZINC000040954619

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