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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1025
CHEMBL1025
Compound Name ISOFLUROPHATE
ChEMBL Synonyms Isoflurophate | DYFLOS | FLUOSTIGMINE | FLOROPRYL
Max Phase 4 (Approved)
Trade Names FLOROPRYL
Molecular Formula C6H14FO3P

Additional synonyms for CHEMBL1025 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)OP(=O)(F)OC(C)C
Standard InChI InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
Standard InChI Key MUCZHBLJLSDCSD-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1025

Molecule Features

CHEMBL1025 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Acetylcholinesterase inhibitor Acetylcholinesterase PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
GlaucomaD005901EFO:0000516glaucoma4ATC

Clinical Data

ClinicalTrials.gov ISOFLUROPHATE
The Cochrane Collaboration ISOFLUROPHATE

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 CHEMBL1025. 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
CHEMBL4800 Caspase-1 Mus musculus 0.593

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4800 Caspase-1 Mus musculus 0.502
CHEMBL2787 Metabotropic glutamate receptor 4 Rattus norvegicus 0.270
CHEMBL2334 Caspase-3 Homo sapiens 0.225
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.211

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
184.2 184.0665 2.91 4 35.53 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.17 1.17 0 11 0.63

Structural Alerts

There are 11 structural alerts for CHEMBL1025. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01E - ANTIGLAUCOMA PREPARATIONS AND MIOTICS
S01EB - Parasympathomimetics
S01EB07 - fluostigmine

ChemSpider ChemSpider:MUCZHBLJLSDCSD-UHFFFAOYSA-N
PubChem SID: 144206196 SID: 50113285
Wikipedia Diisopropyl_fluorophosphate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1025



ACToR 55-91-4 37209-35-1
BindingDB 50022772
Brenda 93203 3811 244 93204 5964 101872 22520 117550 118902 35850 11341 15733 923 299 102709 129642 132266 12510
ChEBI 17941
DrugBank DB00677
DrugCentral 1494
eMolecules 503333
EPA CompTox Dashboard DTXSID1040667
FDA SRS 12UHW9R67N
Human Metabolome Database HMDB0014815
IBM Patent System ADA95362CA10504F9E538670A3A7FB18
KEGG Ligand C00202
Nikkaji J4.564K
PharmGKB PA164748933
PubChem 5936
PubChem: Thomson Pharma 15042137
Rhea 17941
SureChEMBL SCHEMBL63841
ZINC ZINC000008214587

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