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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL738
CHEMBL738
Compound Name THIOPENTAL SODIUM
ChEMBL Synonyms THIOPENTAL SODIUM | Intraval | THIOPENTAL | Thionembutal | Thiomebumal | THIOMEBUMAL SODIUM | Penthiobarbital | Trapanal | Thiopentone | INTRAVAL SOD | PENTOTHAL
Max Phase 4 (Approved)
Trade Names INTRAVAL SOD | Intraval | PENTOTHAL | Penthiobarbital | Thiomebumal | Thionembutal | Thiopentone | Trapanal
Molecular Formula C11H17N2NaO2S

Additional synonyms for CHEMBL738 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL738

Molecule Features

CHEMBL738 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
AmnesiaD000647EFO:1001454amnesia1ClinicalTrials

Clinical Data

ClinicalTrials.gov THIOPENTAL SODIUM
The Cochrane Collaboration THIOPENTAL SODIUM

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 CHEMBL738. 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 CHEMBL738. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AWLILQARPMWUHA-UHFFFAOYSA-M
PubChem SID: 144205294 SID: 170464734 SID: 26749790
Wikipedia Sodium_thiopental

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL738



ACToR 71-73-8 51259-80-4
ChEBI 9561
EPA CompTox Dashboard DTXSID1021744
MolPort MolPort-035-783-498
Nikkaji J5.248E
PubChem 23665410 12832575 23675349
SureChEMBL SCHEMBL34621

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