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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL449425
CHEMBL449425
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H33F3N2O4

Additional synonyms for CHEMBL449425 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@@H]([C@@H](C)O ...
Download SMILES
Standard InChI InChI=1S/C30H33F3N2O4/c1-3-38-29(37)35-23-10-11-24-20(14-23) ...
Download InChI
Standard InChI Key POZMLHLBWZRXDS-QHNZEKIYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL449425

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
542.6 542.2392 6.51 5 77.52 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.49 3.91 6.01 6.01 2 39 0.44

Structural Alerts

There are 2 structural alerts for CHEMBL449425. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:POZMLHLBWZRXDS-QHNZEKIYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL449425



PubChem 24878827
PubChem: Thomson Pharma 50134250
SureChEMBL SCHEMBL13324628
ZINC ZINC000044307830

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