| Identification | Back Directory | [Name]
NDI-091143 | [CAS]
2375840-87-0 | [Synonyms]
NDI-091143
NDI-091143;NDI091143;NDI 091143
Benzoic acid, 3-chloro-5-[[(4,6-difluoro[1,1'-biphenyl]-3-yl)amino]sulfonyl]-4-hydroxy-, methyl ester | [Molecular Formula]
C20H14ClF2NO5S | [MDL Number]
MFCD32644582 | [MOL File]
2375840-87-0.mol | [Molecular Weight]
453.84 |
| Chemical Properties | Back Directory | [storage temp. ]
-10 to -25°C | [solubility ]
DMSO:91.0(Max Conc. mg/mL);200.5(Max Conc. mM) | [form ]
A solid | [color ]
White to off-white | [InChI]
1S/C20H14ClF2NO5S/c1-29-20(26)12-7-14(21)19(25)18(8-12)30(27,28)24-17-9-13(15(22)10-16(17)23)11-5-3-2-4-6-11/h2-10,24-25H,1H3 | [InChIKey]
YSTSHUWHIDBZAK-UHFFFAOYSA-N | [SMILES]
Fc1c(cc(c(c1)F)c3ccccc3)N[S](=O)(=O)c2c(c(cc(c2)C(=O)OC)Cl)O |
| Hazard Information | Back Directory | [Uses]
NDI-091143 is a potent and high-affinity human ATP-citrate lyase (ACLY) inhibitor with an IC50 of 2.1 nM (ADP-Glo assay), a Ki of 7.0 nM and a Kd of 2.2 nM. NDI-091143 inhibits ACLY catalysis allosterically, by stabilizing large conformational changes in the citrate domain that indirectly block the binding and recognition of citrate[1]. | [Biological Activity]
NDI-091143 is a highly potentallosteric ATP-citrate lyase inhibitor (human ACLY IC50 = 4.8 nM by coupled enzyme assay with 85 μM citrate; IC50 = 2.1 nM by ADP-Glo assay) th at indirectly disrupts citrate binding (Ki = 7 nM) by targeting an adjacent hydrophobic site (kon = 1.02 x 10^6/M/skoff = 0.0019/s). | [References]
[1] Wei J, et al. An allosteric mechanism for potent inhibition of human ATP-citrate lyase. Nature. 2019 Apr;568(7753):566-570. DOI:10.1038/s41586-019-1094-6 |
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