Compound ID | 3645

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Indane-containing NBTI 2

Synonym(s): Compound 2

Class: Small molecule antibacterial agent

Agent Type: Synthetic; Small molecule; Direct acting;
Spectrum of activity: Gram-negative
Mechanism of action: DNA synthesis inhibitor. DNA gyrase and topoisomerase IV inhibitor
Target Pathogen: Moderately active against Escherichia coli
Description: Synthetic compound; also shows activity towards hERG ion channel
Institute where first reported: Roche Pharma Research & Early Development, F. Hoffmann-La Roche Ltd
Year first mentioned: 2023
Development status: Experimental
Chemical structure(s):
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Molecular weight:
Iso. SMILES: ClC1=NC=CC2=C1CC(CN3CC(CNC(C(C=C(F)C=C4)=C4O5)=CC5=O)C3)C2
InChI Key: HCXCXUYRFPJWRR-UHFFFAOYSA-N
Can. SMILES: C1=CC2=C(C=C1F)C(=CC(=O)O2)NCC3CN(CC4CC5=CC=NC(=C5C4)Cl)C3
InChI: InChI=1S/C22H21ClFN3O2/c23-22-17-6-13(5-15(17)3-4-25-22)10-27-11-14(12-27)9-26-19-8-21(28)29-20-2-1-16(24)7-18(19)20/h1-4,7-8,13-14,26H,5-6,9-12H2
External links:
Structure link: https://pubchem.ncbi.nlm.nih.gov/compound/172444106
Citation: https://pubs.acs.org/doi/10.1021/acsmedchemlett.3c00187

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