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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL449
CHEMBL449
Compound Name BUTABARBITAL
ChEMBL Synonyms BUTABARBITAL SODIUM | Butabarbital | SECBUTOBARBITONE | BUTABARB | SARISOL NO. 2 | SARISOL | BUTISOL SODIUM | SODIUM BUTABARBITAL | BUTABARBITAL | SECBUTABARBITAL | SECBUTABARBITAL SODIUM | BUTALAN | BUTICAPS | SARISOL NO. 1
Max Phase 4 (Approved)
Trade Names BUTABARBITAL SODIUM | BUTISOL SODIUM | BUTALAN | SARISOL | SARISOL NO. 2 | BUTABARB | BUTICAPS | SARISOL NO. 1 | BUTABARBITAL | SODIUM BUTABARBITAL
Molecular Formula C10H16N2O3

Additional synonyms for CHEMBL449 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)C1(CC)C(=O)NC(=O)NC1=O
Standard InChI InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/ ...
Download InChI
Standard InChI Key ZRIHAIZYIMGOAB-UHFFFAOYSA-N

Sources

  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL449

Molecule Features

CHEMBL449 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
GABA-A receptor; anion channel positive allosteric modulator GABA-A receptor; anion channel PubMed PubMed

Clinical Data

ClinicalTrials.gov BUTABARBITAL
The Cochrane Collaboration BUTABARBITAL

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 CHEMBL449. 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
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 0.396
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.381
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.210

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.670
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 0.615
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.344

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
212.3 212.1161 0.79 3 75.27 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.93 - 1.67 1.56 0 15 0.68

Structural Alerts

There are 1 structural alerts for CHEMBL449. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZRIHAIZYIMGOAB-UHFFFAOYSA-N
DailyMed butabarbital sodium
Wikipedia Butabarbital

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL449



ACToR 1135-61-1 125-40-6
ChEBI 3228
DrugBank DB00237
DrugCentral 439
EPA CompTox Dashboard DTXSID2022709
Guide to Pharmacology 7137
Human Metabolome Database HMDB0014382
IBM Patent System DCDE6D8A4831C2F9FAE86FAF69DAA9BA
KEGG Ligand C07827
Nikkaji J5.371F
PharmGKB PA164743463
PubChem 2479
PubChem: Thomson Pharma 14822479
SureChEMBL SCHEMBL79254

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