Compound ID | 3003

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EBL-3647

Class: Small molecule antibacterial agent

Spectrum of activity: Gram-negative
Details of activity: Active against Escherichia coli and Klebsiella pneumoniae; LpxH inhibitor
Description: Synthetic compound; derived from JEDI-1444 to improve drug-like properties; cytotoxicity (IC50) to HepG2 cells at 54 uM
Institute where first reported: Department of Medical Biochemistry and Microbiology, BMC, Uppsala University, Uppsala SE-75123, Sweden
Year first mentioned: 2024
Development status: Experimental
Chemical structure(s):
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Molecular weight: 667.81
Iso. SMILES: O=S(N1CCN(CC1)C2=NC(C)=CC(C#N)=N2)(C3=CC=C(NC(C4=C(N(C)S(=O)(C)=O)C=CC(CN5CC(CN)C5)=C4)=O)C=C3)=O
InChI Key: YZXAAZBUIFNWLC-UHFFFAOYSA-N
Can. SMILES: CC1=NC(=NC(=C1)C#N)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C4=CC(=CC=C4N(C)S(=O)(=O)C)CN5CC(CN)C5
InChI: InChI=1S/C30H37N9O5S2/c1-21-14-25(17-32)35-30(33-21)38-10-12-39(13-11-38)46(43,44)26-7-5-24(6-8-26)34-29(40)27-15-22(18-37-19-23(16-31)20-37)4-9-28(27)36(2)45(3,41)42/h4-9,14-15,23H,10-13,16,18-20,31H2,1-3H3,(H,34,40)
External links:
Citation: https://www.pnas.org/doi/10.1073/pnas.2317274121
Patent: WO2022/220725 (PCT/SE2022/050360)

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