Name: MRL-494
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212666124
Cas No:2434898-43-6
常用名:MRL-494
IUPAC:3-[(4-carbamimidamido-6-{[(1s,4s)-4-{2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetamido}cyclohexyl]amino}-1,3,5-triazin-2-yl)amino]-N-carbamimidoyl-3-cyclopropylpropanamide
IUPAC:3-[(4-carbamimidamido-6-{[(1s,4s)-4-{2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetamido}cyclohexyl]amino}-1,3,5-triazin-2-yl)amino]-N-carbamimidoyl-3-cyclopropylpropanamide
InChI key:COTWKBGJQJEJHE-JWTNVVGKSA-N

分子式:C26H35FN16O2
分子量:622.674
氢键供体数 (HBD):9
氢键受体数 (HBA):15
LogP:1.9151815
SMILES:NC(=N)NC(=O)CC(Nc1nc(N[C@@H]2CC[C@@H](CC2)NC(=O)Cn2nnc(n2)-c2ccc(F)cc2)nc(NC(N)=N)n1)C1CC1 |wD:16.19,13.12,(5.33,4.62,;4,3.85,;4,2.31,;2.67,4.62,;1.33,3.85,;1.33,2.31,;,4.62,;-1.33,3.85,;-2.67,4.62,;-4,3.85,;-5.33,4.62,;-6.67,3.85,;-8,4.62,;-9.34,3.85,;-9.34,2.31,;-10.67,1.54,;-12,2.31,;-12,3.85,;-10.67,4.62,;-13.34,1.54,;-13.34,,;-12,-.77,;-14.67,-.77,;-14.67,-2.31,;-13.42,-3.22,;-13.9,-4.68,;-15.44,-4.68,;-15.92,-3.22,;-16.35,-5.93,;-17.88,-5.76,;-18.78,-7.01,;-18.16,-8.42,;-19.06,-9.66,;-16.62,-8.58,;-15.72,-7.33,;-6.67,2.31,;-5.33,1.54,;-5.33,,;-4,-.77,;-2.67,,;-4,-2.31,;-4,2.31,;-1.33,2.31,;-.56,.98,;-2.1,.98,)|
SMILES:NC(=N)NC(=O)CC(Nc1nc(N[C@@H]2CC[C@@H](CC2)NC(=O)Cn2nnc(n2)-c2ccc(F)cc2)nc(NC(N)=N)n1)C1CC1 |wD:16.19,13.12,(5.33,4.62,;4,3.85,;4,2.31,;2.67,4.62,;1.33,3.85,;1.33,2.31,;,4.62,;-1.33,3.85,;-2.67,4.62,;-4,3.85,;-5.33,4.62,;-6.67,3.85,;-8,4.62,;-9.34,3.85,;-9.34,2.31,;-10.67,1.54,;-12,2.31,;-12,3.85,;-10.67,4.62,;-13.34,1.54,;-13.34,,;-12,-.77,;-14.67,-.77,;-14.67,-2.31,;-13.42,-3.22,;-13.9,-4.68,;-15.44,-4.68,;-15.92,-3.22,;-16.35,-5.93,;-17.88,-5.76,;-18.78,-7.01,;-18.16,-8.42,;-19.06,-9.66,;-16.62,-8.58,;-15.72,-7.33,;-6.67,2.31,;-5.33,1.54,;-5.33,,;-4,-.77,;-2.67,,;-4,-2.31,;-4,2.31,;-1.33,2.31,;-.56,.98,;-2.1,.98,)|

MRL-494 is an antibacterial agent and is a small-molecule inhibitor of β-barrel assembly machine A (BamA) impervious to efflux and the outer membrane permeability barrier.

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