EDROPHONIUM CHLORIDE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII QO611KSM5P
EPA CompTox DTXSID1022978

Structure

InChI Key BXKDSDJJOVIHMX-UHFFFAOYSA-N
Smiles CC[N+](C)(C)c1cccc(O)c1.[Cl-]
InChI
InChI=1S/C10H15NO.ClH/c1-4-11(2,3)9-6-5-7-10(12)8-9;/h5-8H,4H2,1-3H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16ClNO
Molecular Weight 201.7
AlogP 1.98
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 12.0

Bioactivity

Mechanism of Action Action Reference
Acetylcholinesterase inhibitor INHIBITOR DailyMed
Protein: Acetylcholinesterase
Description: Acetylcholinesterase
Organism : Homo sapiens
P22303 ENSG00000087085
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 200-5170 - 200-4800 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 79
Assay Description Organism Bioactivity Reference
Inhibition of Acetylcholinesterase activity of calf forebrain Bos taurus 50.0 nM
Binding affinity against Acetylcholinesterase of purified calf forebrain (CFB) None 200.0 nM
Inhibition of Acetylcholinesterase from human red blood cells Homo sapiens 200.0 nM
Binding affinity against Acetylcholinesterase of human RBC None 200.0 nM
Inhibition of Acetylcholinesterase activity from octopus brain Octopus 500.0 nM
Binding affinity against Acetylcholinesterase of purified Octopus brain (OB) Octopus 400.0 nM
Dissociation constant for enzyme-inhibitor complex of human recombinant AChE by Lineweaver-Burk plot analysis Homo sapiens 790.0 nM
Inhibition of human erythrocytes recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex Homo sapiens 800.0 nM
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 79.44 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 93.08 %
Antibacterial activity against Staphylococcus aureus MRSA ATCC 43300 (CO-ADD:GP_020); MIC in CAMBH media, using NBS plates, by OD(600) Staphylococcus aureus subsp. aureus 15.74 %
Antibacterial activity against Escherichia coli ATCC 25922 (CO-ADD:GN_001); MIC in CAMBH media using NBS plates, by OD(600) Escherichia coli 2.93 %
Antibacterial activity against Klebsiella pneumoniae MDR ATCC 70063 (CO-ADD:GN_003); MIC in CAMBH media using NBS plates, by OD(600) Klebsiella pneumoniae 15.01 %
Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 (CO-ADD:GN_042); MIC in CAMBH media using NBS plates, by OD(600) Pseudomonas aeruginosa 11.75 %
Antibacterial activity against Acinetobacter baumannii ATCC 19606 (CO-ADD:GN_034); MIC in CAMBH media using NBS plates, by OD600 Acinetobacter baumannii 20.09 %
Antifungal activity against Candida albicans ATCC 90028 (CO-ADD:FG_001); MIC in YNB media using NBS plates, by OD630 Candida albicans 2.22 %
Antifungal activity against Cryptococcus neoformans H99 ATCC 208821 (CO-ADD:FG_002); MIC in YNB media using NBS plates, by Resazurin OD(600-570) Cryptococcus neoformans -6.73 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens -6.94 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 13.41 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.06 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.06 %

Cross References

Resources Reference
ChEBI 4759
ChEMBL CHEMBL1128
FDA SRS QO611KSM5P
PubChem 8307
SureChEMBL SCHEMBL34789
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