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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2442774
CHEMBL2442774
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H17F3N2O4

Additional synonyms for CHEMBL2442774 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1N[C@H](CC(=O)Nc2c(F)cc(F)cc2F)[C@@H](O)[C@H](O)[C@@H ...
Download SMILES
Standard InChI InChI=1S/C14H17F3N2O4/c1-5-12(21)14(23)13(22)9(18-5)4-10(20) ...
Download InChI
Standard InChI Key USDWHJYRVIFTFL-WXGVOPGSSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2442774

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
334.3 334.114 -0.12 3 101.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 5 0 6 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.77 7.63 .22 -.09 1 23 0.53

Structural Alerts

There are no structural alerts for CHEMBL2442774

Compound Cross References

ChemSpider ChemSpider:USDWHJYRVIFTFL-WXGVOPGSSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2442774



BindingDB 50442337
PubChem 72206244
ZINC ZINC000096286014

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