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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL516512
CHEMBL516512
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H27F3N4O3

Additional synonyms for CHEMBL516512 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)n2nc(c3CCN(C(=O)c23)c4ccc(cc4)C5(CC5)N6CCCCC6=O) ...
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Standard InChI InChI=1S/C28H27F3N4O3/c1-38-21-11-9-20(10-12-21)35-24-22(25( ...
Download InChI
Standard InChI Key KWDGLIGGTQGQDL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL516512

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
524.5 524.2035 5.1 5 67.67 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 2 7 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .41 5.55 5.55 3 38 0.47

Structural Alerts

There are no structural alerts for CHEMBL516512

Compound Cross References

ChemSpider ChemSpider:KWDGLIGGTQGQDL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL516512



BindingDB 50266178
IBM Patent System 8125F471E55BD092418B1C7E9C716CEA
PubChem 44581592
SureChEMBL SCHEMBL5644312
ZINC ZINC000040873729

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