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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL312443
CHEMBL312443
Compound Name GABOXADOL
ChEMBL Synonyms THIP HCl | LU-02030 | Gaboxadol | MK-0928
Max Phase 0
Trade Names
Molecular Formula C6H8N2O2

Additional synonyms for CHEMBL312443 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NOC2=C1CCNC2
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

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

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 no structural alerts for CHEMBL312443

Alternate Forms of Compound in ChEMBL


CHEMBL312443

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 -1.14 0 50.36 BASE


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
13.66 8.69 .84 -.32 0 10 0.45

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL312443



ACToR 64603-91-4
BindinDB 82002
DrugBank DB06554
FDA SRS K1M5RVL18S
Guide to Pharmacology 4322
IBM Patent System 03B3442539854D448337CE537B03996D
IBM Patents US20090143279 US20090105318 EP1861079A1 EP1158849A2 EP1942879A1 US20070081943 WO2008044213A1 WO2006014484A2 WO2005023256A1 US20090275550 US20100226943 US20100184806 EP2076288A2 US20080188457 WO2005063248A1 WO2007112084A2 US20090192325 US20100179215 EP1807393A1 WO2007138343A1 EP1999255A2 US5929065 US20050222431 WO2010121122A2 WO2005074931A1 US20100222355 US20090054440 US4315934 US20080138413 EP1928442B1 US20080103105 EP2037739A2 US5994392 EP1866300A1 WO2010048012A1 WO2009134668A2 WO2007024599A2 EP1716115A2 US7678363 US5627169 WO2007143468A2 WO2010116385A2 WO2007093880A2 US20100324088 US20080027121 EP2042505A1 US20090269795 EP1807393B1 WO1996015782A1 WO2005112927A1 US7855201 US7592456 US20100159001 WO2006110626A1 US20080167291 EP1888563A1 EP1906953A1 US20060110428 WO2008036678A2 EP1541197A1 WO2010047990A1 WO2002094225A1 WO2009124882A1 EP2175725A1 US4278676 EP2027119A2 WO2008052139A2 WO2007100366A2 EP1713813A2 WO2010056567A1 WO2010048014A1 WO2010015037A1 US20100222387 WO2009102588A1 US7838552 WO2007092333A1 WO2010096338A1 US20030077297 EP2250143A2 WO2005047246A1 US20050288328 US20100160363 US20080085913 WO2008147518A1 EP2258357A2 WO1993018762A2 US20060093668 EP2244577A1 US20070244143 EP2089382A1 WO2007024600A2 WO2010048016A1 US20020102215 US20070112017 WO2006083682A2 WO2007079317A3 US20050267176 US20070208029 US20050137222 WO2008039863A2
KEGG Ligand C13693
LINCS LSM-5947
Nikkaji J23.621G
PubChem 28360827 3448
PubChem: Drugs of the Future 12015406
PubChem: Thomson Pharma 15194598 14747760
SureChEMBL SCHEMBL247815
ZINC ZINC19795995

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