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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL312443
CHEMBL312443
Compound Name GABOXADOL
ChEMBL Synonyms LU 02-030 | LU-02030 | GABOXADOL | THIP hydrochloride | MK-0928
Max Phase 3
Trade Names
Molecular Formula C6H8N2O2

Additional synonyms for CHEMBL312443 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1noc2CNCCc12
Standard InChI InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9 ...
Download InChI
Standard InChI Key ZXRVKCBLGJOCEE-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL312443

Molecule Features

CHEMBL312443 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
GABA-A receptor; agonist GABA site agonist GABA-A receptor; agonist GABA site PubMed PubMed

Clinical Data

ClinicalTrials.gov GABOXADOL
The Cochrane Collaboration GABOXADOL

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
140.1 140.0586 0.27 0 58.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.46 .78 .42 1 10 0.54

Structural Alerts

There are no structural alerts for CHEMBL312443

Compound Cross References

ChemSpider ChemSpider:ZXRVKCBLGJOCEE-UHFFFAOYSA-N
PubChem SID: 104171241 SID: 11111836 SID: 11111837 SID: 11113715 SID: 170466512 SID: 90341079
Wikipedia Gaboxadol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL312443



ACToR 64603-91-4
BindingDB 82002
ChEBI 34373
DrugBank DB06554
EPA CompTox Dashboard DTXSID0045206
FDA SRS K1M5RVL18S
Guide to Pharmacology 4322
IBM Patent System 03B3442539854D448337CE537B03996D
KEGG Ligand C13693
LINCS LSM-5947
Mcule MCULE-8440237252
Nikkaji J23.621G
PubChem 28360827 3448
PubChem: Drugs of the Future 12015406
PubChem: Thomson Pharma 15194598 14747760
SureChEMBL SCHEMBL247815
ZINC ZINC000019795995

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