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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104091
CHEMBL2104091
Compound Name ALNESPIRONE
ChEMBL Synonyms ALNESPIRONE
Max Phase 0
Trade Names
Molecular Formula C26H38N2O4

Additional synonyms for CHEMBL2104091 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]3COc4cccc(OC)c4C3
Standard InChI InChI=1S/C26H38N2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21 ...
Download InChI
Standard InChI Key DLLULNTXJPATBC-FQEVSTJZSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104091

Molecule Features

CHEMBL2104091 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 ALNESPIRONE
The Cochrane Collaboration ALNESPIRONE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104091. 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
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL3446 Serotonin 2a (5-HT2a) receptor Bos taurus 1.000
CHEMBL3998 Dopamine D2 receptor Bos taurus 1.000
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL3138 Dopamine D3 receptor Rattus norvegicus 1.000
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL326 Alpha-1d adrenergic receptor Rattus norvegicus 1.000
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.999
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.988
CHEMBL228 Serotonin transporter Homo sapiens 0.984
CHEMBL287 Sigma opioid receptor Homo sapiens 0.896
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.877
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.850



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 1.000
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 1.000
CHEMBL3998 Dopamine D2 receptor Bos taurus 1.000
CHEMBL3446 Serotonin 2a (5-HT2a) receptor Bos taurus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL326 Alpha-1d adrenergic receptor Rattus norvegicus 1.000
CHEMBL3138 Dopamine D3 receptor Rattus norvegicus 1.000
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 0.999
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.997
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.996
CHEMBL228 Serotonin transporter Homo sapiens 0.995
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.986
CHEMBL287 Sigma opioid receptor Homo sapiens 0.975

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
442.6 442.2832 4.2 9 59.08 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.27 4.74 3.87 1 32 0.42

Structural Alerts

There are 5 structural alerts for CHEMBL2104091. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DLLULNTXJPATBC-FQEVSTJZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104091



ACToR 138298-79-0
EPA CompTox Dashboard DTXSID30160560
FDA SRS 34E28BM822
IBM Patent System 0EB8D2FDDD074DD3F952022298CE3C28
Nikkaji J563.823B
PubChem 178132
PubChem: Thomson Pharma 14832892 14906041
SureChEMBL SCHEMBL114478

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