ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL441
CHEMBL441
Compound Name THIOPENTAL
ChEMBL Synonyms Trapanal | THIOPENTAL SODIUM | Thionembutal | Thiomebumal | THIOMEBUMAL SODIUM | Penthiobarbital | Thiopental | INTRAVAL SOD | Thiopentone | Intraval | THIOPENTAL | PENTOTHAL
Max Phase 4 (Approved)
Trade Names Intraval | Thiopentone | Trapanal | INTRAVAL SOD | Penthiobarbital | Thiomebumal | Thionembutal | PENTOTHAL
Molecular Formula C11H18N2O2S

Additional synonyms for CHEMBL441 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
Standard InChI InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11 ...
Download InChI
Standard InChI Key IUJDSEJGGMCXSG-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL441

Molecule Features

CHEMBL441 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:Y Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
GABA-A receptor; anion channel positive allosteric modulator GABA-A receptor; anion channel ISBN PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Wounds and InjuriesD014947EFO:0000546injury3ClinicalTrials
AmnesiaD000647EFO:1001454amnesia1ClinicalTrials
StrabismusD0132852ClinicalTrials
EpilepsyD004827EFO:0000474epilepsy3ClinicalTrials
Shock, SepticD012772EFO:0006834septic shock3ClinicalTrials

Clinical Data

ClinicalTrials.gov THIOPENTAL
The Cochrane Collaboration THIOPENTAL

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 CHEMBL441. 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
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 0.843

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2366456 Voltage-dependent L-type calcium channel subunit alpha-1C Cavia porcellus 0.777
CHEMBL5480 Perforin-1 Homo sapiens 0.272

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
242.3 242.1089 1.35 4 58.2 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.11 - 3.05 2.59 0 16 0.58

Structural Alerts

There are 6 structural alerts for CHEMBL441. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N01 - ANESTHETICS
N01A - ANESTHETICS, GENERAL
N01AF - Barbiturates, plain
N01AF03 - thiopental

N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05C - HYPNOTICS AND SEDATIVES
N05CA - Barbiturates, plain
N05CA19 - thiopental

ChemSpider ChemSpider:IUJDSEJGGMCXSG-UHFFFAOYSA-N
PubChem SID: 29215503

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL441



ACToR 59709-53-4 76-75-5
BindingDB 50058058
ChEBI 102166
ChemicalBook CB5265910
DrugBank DB00599
DrugCentral 2633
eMolecules 594613
EPA CompTox Dashboard DTXSID1023653
Guide to Pharmacology 2579
Human Metabolome Database HMDB0014737
IBM Patent System E3F06D5969A529DE0618AFA1A946FADE
KEGG Ligand C07521
Nikkaji J10.978I
PharmGKB PA451664
PubChem 3000715
PubChem: Thomson Pharma 14847511
SureChEMBL SCHEMBL1611312

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