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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL305904
CHEMBL305904
Compound Name ETOXADROL
ChEMBL Synonyms CL-1848C | ETOXADROL HYDROCHLORIDE | ETOXADROL
Max Phase 0
Trade Names
Molecular Formula C16H23NO2

Additional synonyms for CHEMBL305904 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@@]1(OC[C@@H](O1)[C@@H]2CCCCN2)c3ccccc3
Standard InChI InChI=1S/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14 ...
Download InChI
Standard InChI Key INOYCBNLWYEPSB-XHSDSOJGSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL305904

Molecule Features

CHEMBL305904 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ETOXADROL
The Cochrane Collaboration ETOXADROL

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 CHEMBL305904. 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
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.654

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.700
CHEMBL237 Kappa opioid receptor Homo sapiens 0.465
CHEMBL233 Mu opioid receptor Homo sapiens 0.228

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
261.4 261.1729 2.69 3 30.49 BASE


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
- 9.58 3.27 1.14 1 19 0.91

Structural Alerts

There are no structural alerts for CHEMBL305904

Compound Cross References

ChemSpider ChemSpider:INOYCBNLWYEPSB-XHSDSOJGSA-N
Wikipedia Etoxadrol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL305904



ChEBI 135073
DrugCentral 3215
FDA SRS SIQ2UWR01K
IBM Patent System DB991CED31568FA4D94FBEB145562BDB
Nikkaji J239.316F
PubChem 14208380
SureChEMBL SCHEMBL1066638
ZINC ZINC000004626640

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