ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1782367
CHEMBL1782367
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H17F3N2S

Additional synonyms for CHEMBL1782367 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FC(F)(F)c1ccc(Sc2ccc3CC4CNCCN4c3c2)cc1
Standard InChI InChI=1S/C18H17F3N2S/c19-18(20,21)13-2-5-15(6-3-13)24-16-4-1 ...
Download InChI
Standard InChI Key YPCWKTBFKHGTDP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1782367

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
- 9.27 1.75 .68 2 24 0.87

Structural Alerts

There are no structural alerts for CHEMBL1782367

Compound Cross References

ChemSpider ChemSpider:YPCWKTBFKHGTDP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1782367



BindingDB 50346256
PubChem 54581122

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