BETHANECHOL CHLORIDE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII H4QBZ2LO84
EPA CompTox DTXSID2022676
Parent Compound: BETHANECHOL

Structure

InChI Key XXRMYXBSBOVVBH-UHFFFAOYSA-N
Smiles CC(C[N+](C)(C)C)OC(N)=O.[Cl-]
InChI
InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H17ClN2O2
Molecular Weight 196.68
AlogP 0.18
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 52.32
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 11.0

Bioactivity

Mechanism of Action Action Reference
Muscarinic acetylcholine receptor M2 agonist AGONIST ISBN PubMed PubMed Wikipedia
Protein: Muscarinic acetylcholine receptor M2
Description: Muscarinic acetylcholine receptor M2
Organism : Homo sapiens
P08172 ENSG00000181072
Protein: Muscarinic acetylcholine receptor M3
Description: Muscarinic acetylcholine receptor M3
Organism : Homo sapiens
P20309 ENSG00000133019
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 100
Assay Description Organism Bioactivity Reference
Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 111.12 %
Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM Cricetulus griseus 100.03 %
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 5.38 %
Antibacterial activity against Escherichia coli ATCC 25922 (CO-ADD:GN_001); MIC in CAMBH media using NBS plates, by OD(600) Escherichia coli -1.38 %
Antibacterial activity against Klebsiella pneumoniae MDR ATCC 70063 (CO-ADD:GN_003); MIC in CAMBH media using NBS plates, by OD(600) Klebsiella pneumoniae 8.32 %
Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 (CO-ADD:GN_042); MIC in CAMBH media using NBS plates, by OD(600) Pseudomonas aeruginosa 6.75 %
Antibacterial activity against Acinetobacter baumannii ATCC 19606 (CO-ADD:GN_034); MIC in CAMBH media using NBS plates, by OD600 Acinetobacter baumannii 5.89 %
Antifungal activity against Candida albicans ATCC 90028 (CO-ADD:FG_001); MIC in YNB media using NBS plates, by OD630 Candida albicans 0.53 %
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 0.14 %
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 35.01 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 3.916 %
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 -0.01 % 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 -0.01 %

Cross References

Resources Reference
ChEBI 3085
ChEMBL CHEMBL1768
FDA SRS H4QBZ2LO84
KEGG C08202
PubChem 11548
SureChEMBL SCHEMBL37393
ZINC ZINC03830314
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