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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104674
CHEMBL2104674
Compound Name BUTAMOXANE
ChEMBL Synonyms BUTAMOXANE
Max Phase 0
Trade Names
Molecular Formula C13H19NO2

Additional synonyms for CHEMBL2104674 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCNCC1COc2ccccc2O1
Standard InChI InChI=1S/C13H19NO2/c1-2-3-8-14-9-11-10-15-12-6-4-5-7-13(12)1 ...
Download InChI
Standard InChI Key ODRQYAHPAJZPQP-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104674

Molecule Features

CHEMBL2104674 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 BUTAMOXANE
The Cochrane Collaboration BUTAMOXANE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104674. 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
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 1.000
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.999
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.996
CHEMBL3278 Ghrelin receptor Rattus norvegicus 0.992
CHEMBL3933 Prostanoid DP receptor Mus musculus 0.986
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.979
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.966
CHEMBL3714079 G-protein coupled receptor 84 Homo sapiens 0.952
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.412
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.383
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.212



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.999
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.999
CHEMBL3278 Ghrelin receptor Rattus norvegicus 0.998
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.988
CHEMBL3933 Prostanoid DP receptor Mus musculus 0.977
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.969
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.961
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.921
CHEMBL3714079 G-protein coupled receptor 84 Homo sapiens 0.920
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.865
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.363
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.330
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.285

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
221.3 221.1416 2.22 5 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
- 9.17 3.37 1.62 1 16 0.77

Structural Alerts

There are 3 structural alerts for CHEMBL2104674. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ODRQYAHPAJZPQP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104674



ACToR 4442-60-8
eMolecules 10176109
Mcule MCULE-1126164181
MolPort MolPort-006-002-478
Nikkaji J22.122H
PubChem 20504
PubChem: Thomson Pharma 15464042
SureChEMBL SCHEMBL2111074

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