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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL267894
CHEMBL267894
Compound Name AMOBARBITAL
ChEMBL Synonyms AMOBARBITAL | AMYTAL | PENTYMAL | AMOBARBITAL SODIUM | AMOBARBITAL SODIUM FOR INJECTION | SOD AMYTAL | AMYLOBARBITONE | AMYTAL SODIUM | TALAMO
Max Phase 4 (Approved)
Withdrawn Yes
Trade Names AMYTAL | SOD AMYTAL | AMYTAL SODIUM | TALAMO
Molecular Formula C11H18N2O3

Additional synonyms for CHEMBL267894 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1(CCC(C)C)C(=O)NC(=NC1=O)O
Standard InChI InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11) ...
Download InChI
Standard InChI Key VIROVYVQCGLCII-UHFFFAOYSA-N

Sources

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  • Withdrawn Drugs

Alternate Forms of Compound in ChEMBL


CHEMBL267894

Molecule Features

CHEMBL267894 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Withdrawn

Withdrawal Information

Year 1980
Country Norway
Reason Self-Poisonings
Class Misuse

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available PubMed PubMed PubMed PubMed PubMed

Clinical Data

ClinicalTrials.gov AMOBARBITAL
The Cochrane Collaboration AMOBARBITAL

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 CHEMBL267894. 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.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 0.678

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
226.3 226.1317 1.39 4 78.76 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.69 - 2.01 .14 0 16 0.71

Structural Alerts

There are 2 structural alerts for CHEMBL267894. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05C - HYPNOTICS AND SEDATIVES
N05CA - Barbiturates, plain
N05CA02 - amobarbital

ChemSpider ChemSpider:VIROVYVQCGLCII-UHFFFAOYSA-N
PubChem SID: 144206419
Wikipedia Amobarbital

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL267894



ACToR 57-43-2
Brenda 43764 3064
ChEBI 2673
DrugBank DB01351
DrugCentral 184
eMolecules 35843381
EPA CompTox Dashboard DTXSID9020081
FDA SRS GWH6IJ239E
Human Metabolome Database HMDB0015440
IBM Patent System B80BB983B7EDB25F1A0EF5A98C740CEB 5653C2DD9FCEF2FEFCA6E2AB8903C4F6
KEGG Ligand C07536
Nikkaji J1.381A
NMRShiftDB 20200623
PharmGKB PA448401
PubChem 2164
PubChem: Thomson Pharma 15415185
SureChEMBL SCHEMBL43780
ZINC ZINC000004811698

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