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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104081
CHEMBL2104081
Compound Name ALENTEMOL
ChEMBL Synonyms ALENTEMOL | U-68,553B | ALENTEMOL HYDROBROMIDE
Max Phase 0
Trade Names
Molecular Formula C19H25NO

Additional synonyms for CHEMBL2104081 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN(CCC)C1Cc2cccc3cc(O)cc(C1)c23
Standard InChI InChI=1S/C19H25NO/c1-3-8-20(9-4-2)17-10-14-6-5-7-15-12-18(21 ...
Download InChI
Standard InChI Key TWUJBHBRYYTEDL-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104081

Molecule Features

CHEMBL2104081 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 ALENTEMOL
The Cochrane Collaboration ALENTEMOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104081. 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
CHEMBL3138 Dopamine D3 receptor Rattus norvegicus 1.000
CHEMBL3998 Dopamine D2 receptor Bos taurus 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.999
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.998
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.649
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.437
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.371
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.205



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3138 Dopamine D3 receptor Rattus norvegicus 1.000
CHEMBL3998 Dopamine D2 receptor Bos taurus 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.999
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.997
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.928
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.902
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.875
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.798
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.651
CHEMBL3446 Serotonin 2a (5-HT2a) receptor Bos taurus 0.618
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.535
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.442
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.270
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.245

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
283.4 283.1936 4.74 5 23.47 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.75 8.97 4.27 2.62 2 21 0.86

Structural Alerts

There are 1 structural alerts for CHEMBL2104081. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TWUJBHBRYYTEDL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104081



ACToR 112891-97-1
IBM Patent System CE1E1A47D67BE6A6D0F73657B770EA79
Nikkaji J402.771J J343.214I
PubChem 60574
PubChem: Thomson Pharma 15222358
SureChEMBL SCHEMBL10533249

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