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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106227
CHEMBL2106227
Compound Name ETIFOXINE
ChEMBL Synonyms 36-801 | HOE 36801 | ETIFOXINE
Max Phase 3
Trade Names
Molecular Formula C17H17ClN2O

Additional synonyms for CHEMBL2106227 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNC1=Nc2ccc(Cl)cc2C(C)(O1)c3ccccc3
Standard InChI InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17 ...
Download InChI
Standard InChI Key IBYCYJFUEJQSMK-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2106227

Molecule Features

CHEMBL2106227 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ETIFOXINE
The Cochrane Collaboration ETIFOXINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2106227. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL4822 Beta-secretase 1 Homo sapiens 0.300
CHEMBL208 Progesterone receptor Homo sapiens 0.254
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.206

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1837 Trypanothione reductase Trypanosoma brucei brucei 0.999
CHEMBL4822 Beta-secretase 1 Homo sapiens 0.467
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.320

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
300.8 300.1029 4.23 2 33.62 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.89 4.23 4.23 2 21 0.9

Structural Alerts

There are no structural alerts for CHEMBL2106227

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05B - ANXIOLYTICS
N05BX - Other anxiolytics
N05BX03 - etifoxine

ChemSpider ChemSpider:IBYCYJFUEJQSMK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106227



ACToR 21715-46-8
ChEBI 135272
DrugBank DB08986
DrugCentral 1099
Guide to Pharmacology 5468
IBM Patent System D9B84FA80F478C68DA1C6C76EF0F916E
MolPort MolPort-039-139-649
Nikkaji J11.155D
PubChem 30768
PubChem: Thomson Pharma 15394989
SureChEMBL SCHEMBL431973

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