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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL64677
CHEMBL64677
Compound Name DOXEFAZEPAM
ChEMBL Synonyms DOXEFAZEPAM
Max Phase 0
Trade Names
Molecular Formula C17H14ClFN2O3

Additional synonyms for CHEMBL64677 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCN1C(=O)C(O)N=C(c2ccccc2F)c3cc(Cl)ccc13
Standard InChI InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-1 ...
Download InChI
Standard InChI Key VOJLELRQLPENHL-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL64677

Molecule Features

CHEMBL64677 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov DOXEFAZEPAM
The Cochrane Collaboration DOXEFAZEPAM

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 CHEMBL64677. 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
CHEMBL2871 Cholecystokinin A receptor Rattus norvegicus 1.000
CHEMBL1962 GABA receptor alpha-1 subunit Homo sapiens 0.999
CHEMBL298 Cholecystokinin B receptor Homo sapiens 0.931

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2871 Cholecystokinin A receptor Rattus norvegicus 1.000
CHEMBL1962 GABA receptor alpha-1 subunit Homo sapiens 0.999
CHEMBL298 Cholecystokinin B receptor Homo sapiens 0.998

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
348.8 348.0677 2.72 3 73.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.55 - 1.41 1.41 2 24 0.89

Structural Alerts

There are no structural alerts for CHEMBL64677

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05C - HYPNOTICS AND SEDATIVES
N05CD - Benzodiazepine derivatives
N05CD12 - doxefazepam

ChemSpider ChemSpider:VOJLELRQLPENHL-UHFFFAOYSA-N
Wikipedia Doxefazepam

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL64677



ACToR 40762-15-0
ChEBI 82460
DrugCentral 955
EPA CompTox Dashboard DTXSID2020551
IBM Patent System AE722C30BCAE70430F894CF2EEA7C690
KEGG Ligand C19413
Nikkaji J16.569G
PubChem 38668
PubChem: Drugs of the Future 12012674
PubChem: Thomson Pharma 15051461
SureChEMBL SCHEMBL554909

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