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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1342
CHEMBL1342
Compound Name OXYBATE
ChEMBL Synonyms SODIUM OXYBATE | Xyrem | Oxybate | WY-3478 | XYREM
Max Phase 4 (Approved)
Trade Names XYREM
Molecular Formula C4H8O3

Additional synonyms for CHEMBL1342 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCCC(=O)O
Standard InChI InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)
Standard InChI Key SJZRECIVHVDYJC-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1342

Molecule Features

CHEMBL1342 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
GABA-B receptor agonist GABA-B receptor DailyMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
EATING DISORDERSD001068EFO:0005203EATING DISORDER2ClinicalTrials
HEMIPLEGIAD006429Orphanet:2131ALTERNATING HEMIPLEGIA OF CHILDHOOD1ClinicalTrials
NARCOLEPSYD009290EFO:0000614NARCOLEPSY WITH CATAPLEXY4ClinicalTrials
SCHIZOPHRENIAD012559EFO:0000692SCHIZOPHRENIA2ClinicalTrials
FIBROMYALGIAD005356EFO:0005687FIBROMYALGIA3ClinicalTrials
ESSENTIAL TREMORD020329EFO:0003108ESSENTIAL TREMOR2ClinicalTrials
PARKINSON DISEASED010300EFO:0002508PARKINSON'S DISEASE2ClinicalTrials
PAIND010146EFO:0003843PAIN3ClinicalTrials

Clinical Data

ClinicalTrials.gov OXYBATE
The Cochrane Collaboration OXYBATE

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
104.1 104.0473 -0.31 3 57.53 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.67 - -.76 -3.47 0 7 0.52

Structural Alerts

There are no structural alerts for CHEMBL1342

Compound Cross References

ATC N - NERVOUS SYSTEM
N01 - ANESTHETICS
N01A - ANESTHETICS, GENERAL
N01AX - Other general anesthetics
N01AX11 - sodium oxybate

N - NERVOUS SYSTEM
N07 - OTHER NERVOUS SYSTEM DRUGS
N07X - OTHER NERVOUS SYSTEM DRUGS
N07XX - Other nervous system drugs
N07XX04 - sodium oxybate

ChemSpider ChemSpider:SJZRECIVHVDYJC-UHFFFAOYSA-N
DailyMed sodium oxybate
Wikipedia Gamma-Hydroxybutyric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1342



ACToR 52352-27-9 591-81-1
BindingDB 50023575
Brenda 8105 51393 131114 48677 16832 106272 110975 3058 4210
ChEBI 30830
EPA CompTox Dashboard DTXSID2074740
FDA SRS 30IW36W5B2
Guide to Pharmacology 4711
Human Metabolome Database HMDB0000710
IBM Patent System 2036452EBF3DDD4F9DA5FCB9FE9E0905
KEGG Ligand C01991 C00989
LipidMaps LMFA01050006
Nikkaji J2.691C
PubChem 10413
PubChem: Thomson Pharma 15146413
SureChEMBL SCHEMBL10786
ZINC ZINC000001532805

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