Structure details of probe MRL-SYKi and control MRL-SYKi-NC
| MRL-SYKi | MRL-SYKi-NC | |
|---|---|---|
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| IUPAC name | 4-hydroxy-2,2-dimethyl-4-(5-(5-methyl-3-(4-methyl-pyrimidin-2-ylamino)-phenyl)-thiazol-2-yl)-cyclohexanecarboxylic acid | 4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-3-[[6-(trifluoromethyl)-2-pyridyl]amino]phenyl]thiazol-2-yl]cyclohexanecarboxylic acid |
| Molecular weight | 452.57 g/mol | 505.16 g/mol |
| SMILES | Cc1cc(cc(c1)Nc1nccc(C)n1)c1cnc([C@]2(CC[C@H](C(O)=O)C(C)(C)C2)O)s1 | Cc1ccc(cc1Nc1cccc(C(F)(F)F)n1)c1cnc([C@]2(CC[C@H](C(O)=O)C(C)(C)C2)O)s1 |
| InChi | InChI=1S/C24H28N4O3S/c1-14-9-16(11-17(10-14)28-22-25-8-6-15(2)27-22)19-12-26-21(32-19)24(31)7-5-18(20(29)30)23(3,4)13-24/h6,8-12,18,31H,5,7,13H2,1-4H3,(H,29,30)(H,25,27,28)/t18-,24-/m1/s1 | InChI=1S/C25H26F3N3O3S/c1-14-7-8-15(11-17(14)30-20-6-4-5-19(31-20)25(26,27)28)18-12-29-22(35-18)24(34)10-9-16(21(32)33)23(2,3)13-24/h4-8,11-12,16,34H,9-10,13H2,1-3H3,(H,30,31)(H,32,33)/t16-,24-/m1/s1 |
| InChi key | OYKPWSZSBLRRPL-HOYKHHGWSA-N | HUOXIXBCBFNFKF-VOIUYBSRSA-N |
| Molecular formular | C24H28N4O3S | C25H26F3N3O3S |
| Number of chiral centres | 2 | 2 |
| Number of rotational bonds | 5 | 6 |
| Number of hydrogen bond acceptors | 10 | 18 |
| Number of hydrogen bond donors | 3 | 3 |