Compound ID | 2449

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Benzothiazole-2-thiol compound 18b

Class: Membrane-active agent

Spectrum of activity: Gram-positive  &  Gram-negative
Details of activity: Active against methicillin-resistant and -susceptible Staphylococcus aureus, Enterococcus faecalis, Klebsiella pneumoniae, Escherichia coli, Pseudomonas aeruginosa, and Acinetobacter baumannii
Description: Semisynthetic compound based on natural berberine-derived azolyl ethanol; >60% mammalian cell viability at 0.1 mM (highest tested vs highest MIC at 0.055 mM)
Year first mentioned: 2022
Development status: Experimental
Chemical structure(s):
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Molecular weight: 625.56
Iso. SMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OCC(CSC6=NC7=CC=CC=C7S6)O.[Br-]
InChI Key: RDORHZBSJJVNGO-UHFFFAOYSA-M
Can. SMILES: COC1=CC=C2C=C3C4=C(CC[N+]3=CC2=C1OCC(CSC5=NC6=C(C=CC=C6)S5)O)C=C7C(=C4)OCO7.[Br-]
InChI: InChI=1S/C29H25N2O5S2.BrH/c1-33-24-7-6-17-10-23-20-12-26-25(35-16-36-26)11-18(20)8-9-31(23)13-21(17)28(24)34-14-19(32)15-37-29-30-22-4-2-3-5-27(22)38-29;/h2-7,10-13,19,32H,8-9,14-16H2,1H3;1H/q+1;/p-1
External links:
PubChem link: https://pubchem.ncbi.nlm.nih.gov/compound/166626125
Citation: https://pubs.acs.org/doi/10.1021/acs.jmedchem.1c01592

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