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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL42055
CHEMBL42055
Compound Name E-FLUPENTIXOL
ChEMBL Synonyms E-Flupentixol | Flupenthixol | Flupentixole
Max Phase 0
Trade Names
Molecular Formula C23H25F3N2OS

Additional synonyms for CHEMBL42055 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCN1CCN(CC\C=C\2/c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1
Standard InChI InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19- ...
Download InChI
Standard InChI Key NJMYODHXAKYRHW-BLLMUTORSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL42055

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
434.5 434.164 4.6 5 26.71 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.05 3.67 3.44 2 30 0.63

Structural Alerts

There are 1 structural alerts for CHEMBL42055. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NJMYODHXAKYRHW-BLLMUTORSA-N
PubChem SID: 11111164 SID: 11111165
Wikipedia Flupentixol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL42055



ACToR 53772-85-3
BindingDB 50026957
EPA CompTox Dashboard DTXSID50110027
FDA SRS 895OJP78MJ
Guide to Pharmacology 968
Nikkaji J9.515J J10.887A
PubChem 5281878
PubChem: Thomson Pharma 56352010
SureChEMBL SCHEMBL414352
ZINC ZINC000028643021

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