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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL436784
CHEMBL436784
Compound Name
ChEMBL Synonyms LGD-2226
Max Phase 0
Trade Names
Molecular Formula C14H9F9N2O

Additional synonyms for CHEMBL436784 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FC(F)(F)CN(CC(F)(F)F)c1ccc2NC(=O)C=C(c2c1)C(F)(F)F
Standard InChI InChI=1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10 ...
Download InChI
Standard InChI Key ULBPQWIGZUGPHU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL436784

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
392.2 392.0571 4.48 3 36.1 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.88 - 2.14 2.14 2 26 0.78

Structural Alerts

There are 2 structural alerts for CHEMBL436784. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ULBPQWIGZUGPHU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL436784



BindingDB 18524
DrugBank DB08089
EPA CompTox Dashboard DTXSID10186546
FDA SRS RI376RM5MT
IBM Patent System 71CC1430811B3B7B05D549EB1F96EF89
Nikkaji J2.536.527E
PDBe LGD
PubChem 11560224
PubChem: Thomson Pharma 16662486 24736302
SureChEMBL SCHEMBL1771552
ZINC ZINC000014968232

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