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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 U-68553B | Alentemol | 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

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

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

Alternate Forms of Compound in ChEMBL


CHEMBL2104081

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 0.960
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.451
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.383
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.216



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 0.999
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.999
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.964
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.867
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.695
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.673
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.646
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.582
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.530
CHEMBL3446 Serotonin 2a (5-HT2a) receptor Bos taurus 0.364
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.342
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.331

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 NEUTRAL


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
- - 1.13 - 2 21 0.86

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
IBM Patents WO1988004292A1 EP0234113A1 US20070117788 WO1987004153A1 WO1989010741A1 EP0288477A1
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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