Structure details of probe T3-CLK and control T3-CLK-N
| T3-CLK | T3-CLK-N | |
|---|---|---|
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| IUPAC name | 2-methyl-1-(4-methyl-piperazin-1-yl)-2-(4-((3-(pyridin-4-yl)-1,7-diaza-bicyclo[4.3.0]nona-2,4,6,8-tetraen-8-ylamino)-formyl)-phenyl)-propan-1-one | 2-(4-((3-(3,5-ditert-butyl-phenyl)-1,7-diaza-bicyclo[4.3.0]nona-2,4,6,8-tetraen-8-ylamino)-formyl)-phenyl)-2-methyl-1-(4-methyl-piperazin-1-yl)-propan-1-one |
| Molecular weight | 482.2 g/mol | 593.4 g/mol |
| SMILES | CC(C)(C(N1CCN(C)CC1)=O)c1ccc(cc1)C(Nc1cn2cc(ccc2n1)c1ccncc1)=O | CC(C)(C)c1cc(cc(c1)C(C)(C)C)c1ccc2nc(cn2c1)NC(c1ccc(cc1)C(C)(C)C(N1CCN(C)CC1)=O)=O |
| InChi | InChI=1S/C28H30N6O2/c1-28(2,27(36)33-16-14-32(3)15-17-33)23-7-4-21(5-8-23)26(35)31-24-19-34-18-22(6-9-25(34)30-24)20-10-12-29-13-11-20/h4-13,18-19H,14-17H2,1-3H3,(H,31,35) | InChI=1S/C37H47N5O2/c1-35(2,3)29-20-27(21-30(22-29)36(4,5)6)26-12-15-32-38-31(24-42(32)23-26)39-33(43)25-10-13-28(14-11-25)37(7,8)34(44)41-18-16-40(9)17-19-41/h10-15,20-24H,16-19H2,1-9H3,(H,39,43) |
| InChi key | IEFFSHLHNYVSEF-UHFFFAOYSA-N | BNTGVINQADRYBE-UHFFFAOYSA-N |
| Molecular formular | C28H30N6O2 | C37H47N5O2 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 7 | 9 |
| Number of hydrogen bond acceptors | 7 | 6 |
| Number of hydrogen bond donors | 1 | 1 |