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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL503565
CHEMBL503565
Compound Name VINBARBITAL
ChEMBL Synonyms VINBARBITONE | BUTENEMAL | VINBARBITAL SODIUM [INJECTION] | VINBARBITAL
Max Phase 0
Trade Names
Molecular Formula C11H16N2O3

Additional synonyms for CHEMBL503565 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC\C=C(/C)\C1(CC)C(=O)NC(=O)NC1=O
Standard InChI InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11) ...
Download InChI
Standard InChI Key RAFOHKSPUDGZPR-VOTSOKGWSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL503565

Molecule Features

CHEMBL503565 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 VINBARBITAL
The Cochrane Collaboration VINBARBITAL

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 CHEMBL503565. 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
CHEMBL1825 TNF-alpha Homo sapiens 0.860
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.833
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.819
CHEMBL3081 Aldose reductase Bos taurus 0.658
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 0.339
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.269



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1825 TNF-alpha Homo sapiens 0.847
CHEMBL3318 Tyrosinase Agaricus bisporus 0.425
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.218

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
224.3 224.1161 1.66 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
7.77 - 1.24 1.09 0 16 0.57

Structural Alerts

There are 4 structural alerts for CHEMBL503565. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05C - HYPNOTICS AND SEDATIVES
N05CA - Barbiturates, plain
N05CA09 - vinbarbital

ChemSpider ChemSpider:RAFOHKSPUDGZPR-VOTSOKGWSA-N
Wikipedia Vinbarbital

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL503565



ACToR 125-42-8
EPA CompTox Dashboard DTXSID1023738
FDA SRS 7NZH2C1T6O
PubChem 5284636
PubChem: Thomson Pharma 15220517
SureChEMBL SCHEMBL713591
ZINC ZINC000001707332

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