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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105904
CHEMBL2105904
Compound Name BARBITAL SODIUM
ChEMBL Synonyms BARBITAL, SOLUBLE | BARBITONE SODIUM | BARBITAL SODIUM
Max Phase 4 (Approved)
Trade Names
Molecular Formula C8H11N2NaO3

Additional synonyms for CHEMBL2105904 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].CCC1(CC)C(=O)NC(=O)[N-]C1=O
Standard InChI InChI=1S/C8H12N2O3.Na/c1-3-8(4-2)5(11)9-7(13)10-6(8)12;/h3-4 ...
Download InChI
Standard InChI Key RGHFKWPGWBFQLN-UHFFFAOYSA-M

Sources

  • British National Formulary
  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105904

Molecule Features

CHEMBL2105904 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 BARBITAL SODIUM
The Cochrane Collaboration BARBITAL SODIUM

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105904. 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 0.988
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.943
CHEMBL1825 TNF-alpha Homo sapiens 0.816
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.746
CHEMBL1900 Aldose reductase Homo sapiens 0.558
CHEMBL280 Matrix metalloproteinase 13 Homo sapiens 0.392
CHEMBL2176859 Enoyl-[acyl-carrier-protein] reductase [NADPH] Staphylococcus aureus 0.216
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.206



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3081 Aldose reductase Bos taurus 0.994
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.936
CHEMBL1900 Aldose reductase Homo sapiens 0.842
CHEMBL1825 TNF-alpha Homo sapiens 0.673
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.443
CHEMBL280 Matrix metalloproteinase 13 Homo sapiens 0.307
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 0.267

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
184.2 184.0848 0.16 2 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 - .8 .69 0 13 0.6

Structural Alerts

There are 1 structural alerts for CHEMBL2105904. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RGHFKWPGWBFQLN-UHFFFAOYSA-M
PubChem SID: 144208060

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105904



ACToR 144-02-5
Brenda 15962
eMolecules 31216530
EPA CompTox Dashboard DTXSID3020128
FDA SRS 275L5M93QS
Mcule MCULE-5459943840
Nikkaji J5.825D J282.918E
PubChem 23672000 12598274 23681217
PubChem: Thomson Pharma 15042846
SureChEMBL SCHEMBL236588

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