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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL366947
CHEMBL366947
Compound Name BRETAZENIL
ChEMBL Synonyms BRETAZENIL | RO 16-6028/000
Max Phase 0
Trade Names
Molecular Formula C19H20BrN3O3

Additional synonyms for CHEMBL366947 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)OC(=O)c1ncn2c1[C@@H]3CCCN3C(=O)c4c(Br)cccc24
Standard InChI InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(1 ...
Download InChI
Standard InChI Key LWUDDYHYYNNIQI-ZDUSSCGKSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL366947

Molecule Features

CHEMBL366947 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov BRETAZENIL
The Cochrane Collaboration BRETAZENIL

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
418.3 417.0688 3.31 3 64.43 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .79 4.06 4.06 2 26 0.72

Structural Alerts

There are 3 structural alerts for CHEMBL366947. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LWUDDYHYYNNIQI-ZDUSSCGKSA-N
PubChem SID: 144205500 SID: 170466570 SID: 29216333 SID: 29216334
Wikipedia Bretazenil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL366947



ACToR 84379-13-5
BindingDB 50083908
eMolecules 29539286
EPA CompTox Dashboard DTXSID6046266
FDA SRS OSZ0E9DGOJ
Guide to Pharmacology 4146
IBM Patent System C9A0C7DDF5CD2BCE3A06A315BACA33C4
MolPort MolPort-020-173-785
Nikkaji J246.968E
PubChem 107926
PubChem: Drugs of the Future 12013171
PubChem: Thomson Pharma 14880153
SureChEMBL SCHEMBL124595
ZINC ZINC000000597316

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