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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1682439
CHEMBL1682439
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H19ClF2N2O

Additional synonyms for CHEMBL1682439 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1[C@@H](O)C(C)(C)Nc2c(Cl)c(F)c(c(F)c12)c3cccc4cc[nH]c ...
Download SMILES
Standard InChI InChI=1S/C20H19ClF2N2O/c1-9-12-15(22)13(11-6-4-5-10-7-8-24-1 ...
Download InChI
Standard InChI Key OKAULKUIKJJWBO-ZRNGKTOUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1682439

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
376.8 376.1154 5.44 1 48.05 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.79 1.24 5.49 5.49 3 26 0.5

Structural Alerts

There are 1 structural alerts for CHEMBL1682439. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OKAULKUIKJJWBO-ZRNGKTOUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1682439



BindingDB 50338303
PubChem 53326232
ZINC ZINC000066097476

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