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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL180076
CHEMBL180076
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H26F3N3O3

Additional synonyms for CHEMBL180076 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN[C@@H](CN1C(=O)N(Cc2c(F)cccc2F)C(=C(C1=O)c3cccc(OC)c3F)C)c ...
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Standard InChI InChI=1S/C28H26F3N3O3/c1-17-25(19-11-7-14-24(37-3)26(19)31)2 ...
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Standard InChI Key OEKYQWSUPLNKJE-QHCPKHFHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL180076

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
509.5 509.1926 4.42 8 65.26 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.51 5.67 4.54 4 37 0.38

Structural Alerts

There are no structural alerts for CHEMBL180076

Compound Cross References

ChemSpider ChemSpider:OEKYQWSUPLNKJE-QHCPKHFHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL180076



BindingDB 50162003
PubChem 11168776
PubChem: Thomson Pharma 16346197
ZINC ZINC000013609596

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