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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 | Vinbarbital | Butenemal | Vinbarbital Sodium [Injection]
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

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

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

Alternate Forms of Compound in ChEMBL


CHEMBL503565

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
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.813
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.808
CHEMBL3081 Aldose reductase Bos taurus 0.642
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.290
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 0.236

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3318 Tyrosinase Agaricus bisporus 0.441
CHEMBL6175 Lysine-specific demethylase 4C Homo sapiens 0.239
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.217

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 ACID


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
2.98 - 1.71 -2.46 0 16 0.57

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
FDA SRS 7NZH2C1T6O
PubChem 5284636
PubChem: Thomson Pharma 15220517
SureChEMBL SCHEMBL713591
ZINC ZINC01707332

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