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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL31836
CHEMBL31836
Compound Name PIPEROXAN
ChEMBL Synonyms Benodaine | Piperoxan | Benzodioxane
Max Phase 0
Trade Names
Molecular Formula C14H19NO2

Additional synonyms for CHEMBL31836 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(C1COc2ccccc2O1)N3CCCCC3
Standard InChI InChI=1S/C14H19NO2/c1-4-8-15(9-5-1)10-12-11-16-13-6-2-3-7-14 ...
Download InChI
Standard InChI Key LYKMMUBOEFYJQG-UHFFFAOYSA-N

Molecule Features

CHEMBL31836 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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are no structural alerts for CHEMBL31836

Alternate Forms of Compound in ChEMBL


CHEMBL31836

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 CHEMBL31836. 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
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.997
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.976
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.967
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.933
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.915
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.841
CHEMBL287 Sigma opioid receptor Homo sapiens 0.840
CHEMBL237 Kappa opioid receptor Homo sapiens 0.684
CHEMBL313 Serotonin transporter Rattus norvegicus 0.524
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.353
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.311
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.273



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.995
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.985
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.985
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.968
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.888
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.842
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.841
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.807
CHEMBL287 Sigma opioid receptor Homo sapiens 0.726
CHEMBL237 Kappa opioid receptor Homo sapiens 0.675
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.487
CHEMBL313 Serotonin transporter Rattus norvegicus 0.459
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.273
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.244

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
233.3 233.1416 2.7 2 21.7 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.59 3.25 2.04 1 17 0.78

Compound Cross References

ChemSpider ChemSpider:LYKMMUBOEFYJQG-UHFFFAOYSA-N
PubChem SID: 144205503 SID: 29216337
Wikipedia Piperoxan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL31836



ACToR 59-39-2
BindinDB 50017720
IBM Patent System 929BA31C6B85599A9B16F997C8E8549A
IBM Patents WO1999040917A1 WO1983003541A1 US4727151 US4508715 WO2000048636A1 US5019591 US4310524 WO1992014453A1 US5583144 US6162455 EP0105361A1 US3991198 EP1052993A1
Nikkaji J4.600K
PubChem 6040
PubChem: Thomson Pharma 14773866
SureChEMBL SCHEMBL83631

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