Structure details of probe GNE-2256 and control GNE-6689
| GNE-2256 | GNE-6689 | |
|---|---|---|
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| IUPAC name | 8-(2-fluoro-3-hydroxy-3-methyl-butyl)-4-(morpholin-4-yl)-3-((1,5,9-triaza-bicyclo[4.3.0]nona-2,4,6,8-tetraen-7-yl)-formylamino)-8-aza-bicyclo[4.3.0]nona-1(6),2,4-trien-7-one | 8-(2-fluoro-3-hydroxy-3-methyl-butyl)-3-(methyl-((1,5,9-triaza-bicyclo[4.3.0]nona-2,4,6,8-tetraen-7-yl)-formyl)-amino)-4-(morpholin-4-yl)-8-aza-bicyclo[4.3.0]nona-1(6),2,4-trien-7-one |
| Molecular weight | 482.21 g/mol | 496.22 g/mol |
| SMILES | CC(C)([C@@H](CN1Cc2cc(c(cc2C1=O)N1CCOCC1)NC(c1cnn2cccnc12)=O)F)O | CC(C)([C@@H](CN1Cc2cc(c(cc2C1=O)N1CCOCC1)N(C)C(c1cnn2cccnc12)=O)F)O |
| InChi | InChI=1S/C24H27FN6O4/c1-24(2,34)20(25)14-30-13-15-10-18(19(11-16(15)23(30)33)29-6-8-35-9-7-29)28-22(32)17-12-27-31-5-3-4-26-21(17)31/h3-5,10-12,20,34H,6-9,13-14H2,1-2H3,(H,28,32)/t20-/m1/s1 | InChI=1S/C25H29FN6O4/c1-25(2,35)21(26)15-31-14-16-11-19(20(12-17(16)24(31)34)30-7-9-36-10-8-30)29(3)23(33)18-13-28-32-6-4-5-27-22(18)32/h4-6,11-13,21,35H,7-10,14-15H2,1-3H3/t21-/m1/s1 |
| InChi key | AUYCSWFYKYVCLD-HXUWFJFHSA-N | JREVKKCSBRLATM-OAQYLSRUSA-N |
| Molecular formular | C24H27 FN6O4 | C25H29FN6O4 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 7 | 7 |
| Number of hydrogen bond acceptors | 8 | 8 |
| Number of hydrogen bond donors | 2 | 1 |