ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13280
CHEMBL13280
Compound Name FLUNITRAZEPAM
ChEMBL Synonyms Ro-54200 | Rohypnol | Flunitrazepam
Max Phase 0
Trade Names
Molecular Formula C16H12FN3O3

Additional synonyms for CHEMBL13280 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+](=O)[O-]
Standard InChI InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18- ...
Download InChI
Standard InChI Key PPTYJKAXVCCBDU-UHFFFAOYSA-N

Molecule Features

CHEMBL13280 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

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 5 structural alerts for CHEMBL13280. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL13280

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 CHEMBL13280. 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
CHEMBL2871 Cholecystokinin A receptor Rattus norvegicus 0.978
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.973
CHEMBL4191 Monoglyceride lipase Homo sapiens 0.972
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.665
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.526
CHEMBL5514 Huntingtin Homo sapiens 0.366
CHEMBL2392 DNA polymerase beta Homo sapiens 0.260
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.226
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.216



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL250 Platelet activating factor receptor Homo sapiens 0.997
CHEMBL4191 Monoglyceride lipase Homo sapiens 0.991
CHEMBL4796 Beta-chymotrypsin Homo sapiens 0.905
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.822
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.759
CHEMBL5804 Toll-like receptor 9 Homo sapiens 0.614
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.604
CHEMBL4143 Calpain 2 Sus scrofa 0.555
CHEMBL5514 Huntingtin Homo sapiens 0.456
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.324
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.309
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.294
CHEMBL6113 Phosphoethanolamine/phosphocholine phosphatase Homo sapiens 0.248
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.221

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
313.3 313.0863 2.61 2 78.49 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
- 1.68 2.13 2.13 2 23 0.63

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05C - HYPNOTICS AND SEDATIVES
N05CD - Benzodiazepine derivatives
N05CD03 - flunitrazepam

ChemSpider ChemSpider:PPTYJKAXVCCBDU-UHFFFAOYSA-N
Wikipedia Flunitrazepam

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13280



ACToR 1622-62-4
BindingDB 25878
DrugBank DB01544
eMolecules 538506
FDA SRS 620X0222FQ
Guide to Pharmacology 4193 4360
Human Metabolome Database HMDB15510
IBM Patent System 76573577644AED5D1A64190D27368D49 849441ED887B546E15052DE76A5BD588
NMRShiftDB 20233880
PharmGKB PA164781320
PubChem 3380
PubChem: Thomson Pharma 15494069
SureChEMBL SCHEMBL44169
ZINC ZINC03812994

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