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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL116071
CHEMBL116071
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H30F3N3O3

Additional synonyms for CHEMBL116071 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN[C@H](CC(C)C)CN1C(=O)N(Cc2c(F)cccc2F)C(=C(C1=O)c3cccc(OC)c ...
Download SMILES
Standard InChI InChI=1S/C26H30F3N3O3/c1-15(2)12-17(30-4)13-32-25(33)23(18-8 ...
Download InChI
Standard InChI Key KHPYPQMZUKTRPZ-QGZVFWFLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL116071

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
489.5 489.2239 4.09 9 65.26 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.71 5.7 3.46 3 35 0.49

Structural Alerts

There are no structural alerts for CHEMBL116071

Compound Cross References

ChemSpider ChemSpider:KHPYPQMZUKTRPZ-QGZVFWFLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL116071



BindingDB 50149263
PubChem 11202636
PubChem: Thomson Pharma 16284477
ZINC ZINC000013580598

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