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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL32479
CHEMBL32479
Compound Name BROTIZOLAM
ChEMBL Synonyms WE 941 | LENDORM | BROTIZOLAM
Max Phase 3
Trade Names
Molecular Formula C15H10BrClN4S

Additional synonyms for CHEMBL32479 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Br)sc4n12
Standard InChI InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9) ...
Download InChI
Standard InChI Key UMSGKTJDUHERQW-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL32479

Molecule Features

CHEMBL32479 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
DementiaD003704HP:0000726dementia3ClinicalTrials
SchizophreniaD012559EFO:0000692schizophrenia3ClinicalTrials
AnxietyD001007EFO:0005230anxiety3ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression3ClinicalTrials
Sleep Initiation and Maintenance DisordersD007319EFO:0004698insomnia3ClinicalTrials

Clinical Data

ClinicalTrials.gov BROTIZOLAM
The Cochrane Collaboration BROTIZOLAM

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 CHEMBL32479. 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
CHEMBL250 Platelet activating factor receptor Homo sapiens 1.000
CHEMBL1962 GABA receptor alpha-1 subunit Homo sapiens 0.926
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.603
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.444
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.361
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.335
CHEMBL2392 DNA polymerase beta Homo sapiens 0.277
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.228



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL250 Platelet activating factor receptor Homo sapiens 1.000
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.920
CHEMBL1962 GABA receptor alpha-1 subunit Homo sapiens 0.711
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.541
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.499
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.409
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.394
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.301

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
393.7 391.9498 4.4 1 43.07 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.01 2.46 2.46 3 22 0.61

Structural Alerts

There are 2 structural alerts for CHEMBL32479. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05C - HYPNOTICS AND SEDATIVES
N05CD - Benzodiazepine derivatives
N05CD09 - brotizolam

ChemSpider ChemSpider:UMSGKTJDUHERQW-UHFFFAOYSA-N
PubChem SID: 144207150
Wikipedia Brotizolam

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL32479



ACToR 57801-81-7
BindingDB 50011875
ChEBI 31308
DrugBank DB09017
DrugCentral 409
eMolecules 1985811
EPA CompTox Dashboard DTXSID0022692
FDA SRS 5XZM1R3DKF
IBM Patent System 04A15CCAE006AA5EB488C7FDEB0EAFE3
Nikkaji J31.878G
PubChem 2451
PubChem: Drugs of the Future 12013024
PubChem: Thomson Pharma 14854344
SureChEMBL SCHEMBL44067
ZINC ZINC000002570830

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