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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL593430
CHEMBL593430
Compound Name ATAGABALIN
ChEMBL Synonyms PD 0200390 | ATAGABALIN | PD-0200390 | PD-0200,390
Max Phase 2
Trade Names
Molecular Formula C10H19NO2

Additional synonyms for CHEMBL593430 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H]1CC(CN)(CC(=O)O)C[C@@H]1C
Standard InChI InChI=1S/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3- ...
Download InChI
Standard InChI Key IUVMAUQEZFTTFB-YUMQZZPRSA-N

Sources

  • Clinical Candidates
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL593430

Molecule Features

CHEMBL593430 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Voltage-gated calcium channel modulator Voltage-gated calcium channel PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
SLEEP INITIATION AND MAINTENANCE DISORDERSD007319EFO:0004698INSOMNIA2ClinicalTrials

Clinical Data

ClinicalTrials.gov ATAGABALIN
The Cochrane Collaboration ATAGABALIN

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 CHEMBL593430. 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.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3985 Voltage-dependent calcium channel alpha2delta subunit Sus scrofa 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
185.3 185.1416 -1.44 3 63.32 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.73 10.27 1.63 -.87 0 13 0.57

Structural Alerts

There are no structural alerts for CHEMBL593430

Compound Cross References

ChemSpider ChemSpider:IUVMAUQEZFTTFB-YUMQZZPRSA-N
Wikipedia Atagabalin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL593430



BindingDB 50305887
DrugBank DB12032
FDA SRS JT7957Q2FB
IBM Patent System E358B9127E39259DCC12FD2367CFA183 658CA3D97F5C52FC200ACEC90655F6E4
PubChem 9794485
PubChem: Thomson Pharma 15213347 15120707
SureChEMBL SCHEMBL121610

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