Compound ID | 3004

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EBL-3599

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 55 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: 655.79
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(CNCCCN)=C4)=O)C=C3)=O
InChI Key: JHQIDWIWOVDFPG-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)CNCCCN
InChI: InChI=1S/C29H37N9O5S2/c1-21-17-24(19-31)35-29(33-21)37-13-15-38(16-14-37)45(42,43)25-8-6-23(7-9-25)34-28(39)26-18-22(20-32-12-4-11-30)5-10-27(26)36(2)44(3,40)41/h5-10,17-18,32H,4,11-16,20,30H2,1-3H3,(H,34,39)
External links:
Citation: https://www.pnas.org/doi/10.1073/pnas.2317274121
Patent: WO2022/220725 (PCT/SE2022/050360)

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