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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1782366
CHEMBL1782366
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H17F3N2S

Additional synonyms for CHEMBL1782366 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FC(F)(F)c1cccc(Sc2ccc3CC4CNCCN4c3c2)c1
Standard InChI InChI=1S/C18H17F3N2S/c19-18(20,21)13-2-1-3-15(9-13)24-16-5-4 ...
Download InChI
Standard InChI Key XYEDCHJYYOEJSU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1782366

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
350.4 350.1065 4.19 2 15.27 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.3 2.18 1.09 2 24 0.87

Structural Alerts

There are no structural alerts for CHEMBL1782366

Compound Cross References

ChemSpider ChemSpider:XYEDCHJYYOEJSU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1782366



BindingDB 50346255
PubChem 54580137

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