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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL267719
CHEMBL267719
Compound Name ALLOBARBITAL
ChEMBL Synonyms DIALLYLBARBITURIC ACID | DIALLYMAL | ALLOBARBITAL
Max Phase 0
Trade Names
Molecular Formula C10H12N2O3

Additional synonyms for CHEMBL267719 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C=CCC1(CC=C)C(=O)NC(=O)NC1=O
Standard InChI InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/ ...
Download InChI
Standard InChI Key FDQGNLOWMMVRQL-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL267719

Molecule Features

CHEMBL267719 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

ClinicalTrials.gov ALLOBARBITAL
The Cochrane Collaboration ALLOBARBITAL

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 CHEMBL267719. 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
CHEMBL3081 Aldose reductase Bos taurus 0.994
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.380
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.317
CHEMBL3994 Enoyl-[acyl-carrier-protein] reductase Staphylococcus aureus subsp. aureus MRSA252 0.243
CHEMBL4559 Aldose reductase Sus scrofa 0.209

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3081 Aldose reductase Bos taurus 0.973
CHEMBL6175 Lysine-specific demethylase 4C Homo sapiens 0.736
CHEMBL2605 Adenosine A2a receptor Cavia porcellus 0.353
CHEMBL4559 Aldose reductase Sus scrofa 0.296
CHEMBL1825 TNF-alpha Homo sapiens 0.294

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
208.2 208.0848 0.88 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
7.67 - .92 .73 0 15 0.53

Structural Alerts

There are 4 structural alerts for CHEMBL267719. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05C - HYPNOTICS AND SEDATIVES
N05CA - Barbiturates, plain
N05CA21 - allobarbital

ChemSpider ChemSpider:FDQGNLOWMMVRQL-UHFFFAOYSA-N
Wikipedia Allobarbital

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL267719



ACToR 52-43-7
ChEBI 134875
DrugCentral 122
eMolecules 537434
EPA CompTox Dashboard DTXSID9022572
FDA SRS 8NT43GG2HA
IBM Patent System 30FAB321FA5346DA555105644A3F160A
Nikkaji J4.549G
NMRShiftDB 20143555
PubChem 5842
PubChem: Thomson Pharma 15266477
SureChEMBL SCHEMBL35976
ZINC ZINC000005193039

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