Structure details of probe FHT-2344 and control FHT-5908
| FHT-2344 | FHT-5908 | |
|---|---|---|
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| IUPAC name | 3-methoxy-1-(4-(3-(1-methyl-1H-pyrazol-3-yl)-phenyl)-thiazol-2-ylamino)-2-((1-methylsulfonyl-1H-pyrrol-3-yl)-formylamino)-propan-1-one | 1-(4-((1-methyl-2-(4-(3-(1-methyl-1H-pyrazol-3-yl)-phenyl)-thiazol-2-ylamino)-2-oxo-ethylamino)-formyl)-1H-imidazol-1-yl)-cyclopropanecarbonitrile |
| Molecular weight | 528.13 g/mol | 486.16 g/mol |
| SMILES | Cn1ccc(c2cccc(c2)c2csc(NC([C@H](COC)NC(c3ccn(c3)S(C)(=O)=O)=O)=O)n2)n1 | C[C@@H](C(Nc1nc(cs1)c1cccc(c1)c1ccn(C)n1)=O)NC(c1cn(cn1)C1(CC1)C#N)=O |
| InChi | InChI=1S/C23H24N6O5S2/c1-28-9-8-18(27-28)15-5-4-6-16(11-15)20-14-35-23(25-20)26-22(31)19(13-34-2)24-21(30)17-7-10-29(12-17)36(3,32)33/h4-12,14,19H,13H2,1-3H3,(H,24,30)(H,25,26,31)/t19-/m0/s1 | InChI=1S/C24H22N8O2S/c1-15(27-22(34)19-11-32(14-26-19)24(13-25)7-8-24)21(33)29-23-28-20(12-35-23)17-5-3-4-16(10-17)18-6-9-31(2)30-18/h3-6,9-12,14-15H,7-8H2,1-2H3,(H,27,34)(H,28,29,33)/t15-/m0/s1 |
| InChi key | APLVGTKXOIMODQ-IBGZPJMESA-N | DMEDHHKXKVEBDF-HNNXBMFYSA-N |
| Molecular formular | C23H24N6O5S2 | C24H22N8O2S |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 11 | 10 |
| Number of hydrogen bond acceptors | 11 | 8 |
| Number of hydrogen bond donors | 2 | 2 |