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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL404422
CHEMBL404422
Compound Name BUTETHAL
ChEMBL Synonyms NEONAL | BUTOBARBITAL | BUTOBARBITONE | SONERYL | BUTETHAL
Max Phase 4 (Approved)
Trade Names SONERYL | NEONAL
Molecular Formula C10H16N2O3

Additional synonyms for CHEMBL404422 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC1(CC)C(=O)NC(=O)NC1=O
Standard InChI InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/ ...
Download InChI
Standard InChI Key STDBAQMTJLUMFW-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL404422

Molecule Features

CHEMBL404422 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov BUTETHAL
The Cochrane Collaboration BUTETHAL

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 CHEMBL404422. 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
CHEMBL2778 Ileal bile acid transporter Homo sapiens 1.000
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.984
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.928
CHEMBL3081 Aldose reductase Bos taurus 0.881
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.866
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 0.837
CHEMBL3374 Angiotensin II type 1a (AT-1a) receptor Bos taurus 0.825
CHEMBL280 Matrix metalloproteinase 13 Homo sapiens 0.495
CHEMBL2878 Histone deacetylase 6 Mus musculus 0.451
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.382
CHEMBL2176859 Enoyl-[acyl-carrier-protein] reductase [NADPH] Staphylococcus aureus 0.360
CHEMBL2782 Acyl coenzyme A:cholesterol acyltransferase 1 Homo sapiens 0.351
CHEMBL299 Protein kinase C alpha Homo sapiens 0.344
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 0.259
CHEMBL2459 Peroxisome proliferator-activated receptor gamma Mus musculus 0.215



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2778 Ileal bile acid transporter Homo sapiens 0.999
CHEMBL5351 Transcriptional activator protein luxR Aliivibrio fischeri 0.988
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.987
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.955
CHEMBL3081 Aldose reductase Bos taurus 0.945
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.704
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 0.572
CHEMBL3374 Angiotensin II type 1a (AT-1a) receptor Bos taurus 0.536
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 0.460
CHEMBL280 Matrix metalloproteinase 13 Homo sapiens 0.419
CHEMBL1825 TNF-alpha Homo sapiens 0.406
CHEMBL2331070 Acid ceramidase Rattus norvegicus 0.391
CHEMBL5865 Transcriptional activator protein traR Agrobacterium tumefaciens 0.390
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 0.334
CHEMBL2878 Histone deacetylase 6 Mus musculus 0.301
CHEMBL299 Protein kinase C alpha Homo sapiens 0.250

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
212.3 212.1161 0.94 4 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
7.92 - 1.82 1.71 0 15 0.68

Structural Alerts

There are 2 structural alerts for CHEMBL404422. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05C - HYPNOTICS AND SEDATIVES
N05CA - Barbiturates, plain
N05CA03 - butobarbital

ChemSpider ChemSpider:STDBAQMTJLUMFW-UHFFFAOYSA-N
Wikipedia Butobarbital

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL404422



ACToR 77-28-1
ChEBI 134884
DrugBank DB01353
DrugCentral 449
eMolecules 6218656
EPA CompTox Dashboard DTXSID70227808
FDA SRS OHZ8QAW6YC
Human Metabolome Database HMDB0015442
IBM Patent System 74848D165B358133888F1035840B6077
Mcule MCULE-8998219052
Nikkaji J4.556J
PharmGKB PA164748035
PubChem 6473
PubChem: Thomson Pharma 14969363
SureChEMBL SCHEMBL44262
ZINC ZINC000005514900

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