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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2442787
CHEMBL2442787
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H19FN2O4

Additional synonyms for CHEMBL2442787 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1N[C@H](CC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI InChI=1S/C14H19FN2O4/c1-7-12(19)14(21)13(20)10(16-7)6-11(18) ...
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Standard InChI Key QNUUTXVYAYGIJX-QQNFEUMXSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2442787

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
298.3 298.1329 -0.4 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
13.78 7.7 1.21 .86 1 21 0.52

Structural Alerts

There are no structural alerts for CHEMBL2442787

Compound Cross References

ChemSpider ChemSpider:QNUUTXVYAYGIJX-QQNFEUMXSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2442787



BindingDB 50442340
PubChem 72206241
ZINC ZINC000096286017

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