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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL453277
CHEMBL453277
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H35F3N2O4

Additional synonyms for CHEMBL453277 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)N(C)[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@@H]([C@@H]( ...
Download SMILES
Standard InChI InChI=1S/C31H35F3N2O4/c1-4-39-30(38)36(3)24-11-13-25-21(15-2 ...
Download InChI
Standard InChI Key GQTVKVISJDRSGR-CSQMIITRSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL453277

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
556.6 556.2549 6.85 5 68.73 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 2 6 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.91 6.45 6.45 2 40 0.38

Structural Alerts

There are 2 structural alerts for CHEMBL453277. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GQTVKVISJDRSGR-CSQMIITRSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL453277



BindingDB 50261116
PubChem 24878982
PubChem: Thomson Pharma 50134399
SureChEMBL SCHEMBL13324633
ZINC ZINC000044352125

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