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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-166028000
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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL366947

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 CHEMBL366947. 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
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.326

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

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 ZINC00597316

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