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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL468837
CHEMBL468837
Compound Name HEPTABARBITAL
ChEMBL Synonyms HEPTABARB | HEPTABARBITAL
Max Phase 0
Trade Names
Molecular Formula C13H18N2O3

Additional synonyms for CHEMBL468837 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1(C(=O)NC(=O)NC1=O)C2=CCCCCC2
Standard InChI InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)1 ...
Download InChI
Standard InChI Key PAZQYDJGLKSCSI-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL468837

Molecule Features

CHEMBL468837 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

ClinicalTrials.gov HEPTABARBITAL
The Cochrane Collaboration HEPTABARBITAL

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 CHEMBL468837. 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
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.595
CHEMBL1825 TNF-alpha Homo sapiens 0.355
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.214

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1825 TNF-alpha Homo sapiens 0.782
CHEMBL3305 Testis-specific androgen-binding protein Homo sapiens 0.305
CHEMBL3872 C-C chemokine receptor type 1 Mus musculus 0.277

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
250.3 250.1317 2.2 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
7.77 - 2.03 1.88 0 18 0.58

Structural Alerts

There are 3 structural alerts for CHEMBL468837. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05C - HYPNOTICS AND SEDATIVES
N05CA - Barbiturates, plain
N05CA11 - heptabarbital

ChemSpider ChemSpider:PAZQYDJGLKSCSI-UHFFFAOYSA-N
Wikipedia Heptabarb

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL468837



ACToR 509-86-4
ChEBI 81297
DrugBank DB01354
DrugCentral 1360
EPA CompTox Dashboard DTXSID10198927
FDA SRS V10R70ML23
Human Metabolome Database HMDB15443
IBM Patent System 7A2CE7350E1F45720B1F75E6FF795DF1
KEGG Ligand C17725
Nikkaji J6.256A
PharmGKB PA164783812
PubChem 10518
PubChem: Thomson Pharma 15465518
SureChEMBL SCHEMBL713359
ZINC ZINC000005651594

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