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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL449397
CHEMBL449397
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H20F3NO4

Additional synonyms for CHEMBL449397 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
Standard InChI InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9- ...
Download InChI
Standard InChI Key VAIZTNZGPYBOGF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL449397

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
383.4 383.1344 5 8 57.65 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 1 5 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .78 5.03 5.03 2 27 0.47

Structural Alerts

There are 4 structural alerts for CHEMBL449397. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VAIZTNZGPYBOGF-UHFFFAOYSA-N
PubChem SID: 144211402

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL449397



ACToR 86334-14-7 69806-50-4
Brenda 129353
ChEBI 132963
eMolecules 501736
EPA CompTox Dashboard DTXSID3034612
IBM Patent System 25E818D9EBC06764BDFAA810CC50AD0F
KEGG Ligand C11029
Nikkaji J18.830A
PubChem 50897
PubChem: Thomson Pharma 14829507
SureChEMBL SCHEMBL54222

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