ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL7728
CHEMBL7728
Compound Name HEXOBARBITAL
ChEMBL Synonyms Evipal Sodium | Hexobarbital | Sombucaps | Enhexymal | Sombulex | Evipal | Hexobarbital Sodium
Max Phase 0
Trade Names
Molecular Formula C12H16N2O3

Additional synonyms for CHEMBL7728 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
Standard InChI InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)1 ...
Download InChI
Standard InChI Key UYXAWHWODHRRMR-UHFFFAOYSA-N

Molecule Features

CHEMBL7728 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture 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 CHEMBL7728

Alternate Forms of Compound in ChEMBL


CHEMBL7728

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 CHEMBL7728. 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
CHEMBL5570 Macrophage colony-stimulating factor 1 receptor Mus musculus 0.951
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.355

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5570 Macrophage colony-stimulating factor 1 receptor Mus musculus 0.957
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.328
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.324

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
236.3 236.1161 1.49 1 66.48 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.99 - 1.46 1.36 0 17 0.55

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05C - HYPNOTICS AND SEDATIVES
N05CA - Barbiturates, plain
N05CA16 - hexobarbital

N - NERVOUS SYSTEM
N01 - ANESTHETICS
N01A - ANESTHETICS, GENERAL
N01AF - Barbiturates, plain
N01AF02 - hexobarbital

ChemSpider ChemSpider:UYXAWHWODHRRMR-UHFFFAOYSA-N
PubChem SID: 144205214 SID: 26754503 SID: 29215369 SID: 47194291
Wikipedia Hexobarbital

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL7728



ACToR 56-29-1 7200-11-5
ChEBI 5706
DrugBank DB01355
eMolecules 538943
Human Metabolome Database HMDB15444
IBM Patent System 5A17431A559C9B9E1569DA29584AB4B8
KEGG Ligand C11723
Mcule MCULE-5992814246
Nikkaji J1.915A
PubChem 3608
PubChem: Thomson Pharma 15415683
SureChEMBL SCHEMBL29821

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