Structure details of probe GSK789 and control GSK791
| GSK789 | GSK791 | |
|---|---|---|
|
|
|
| IUPAC name | 10-(3-(cyclohexylamino-formyl)-1-methyl-piperidin-4-ylamino)-7-(furan-2-yl)-4-methyl-2,9-diaza-bicyclo[4.4.0]deca-1(6),4,7,9-tetraen-3-one | 10-(3-(cyclohexylamino-formyl)-1-methyl-piperidin-4-ylamino)-7-(furan-2-yl)-4-methyl-2,9-diaza-bicyclo[4.4.0]deca-1(6),4,7,9-tetraen-3-one |
| Molecular weight | 463.26 g/mol | 463.26 g/mol |
| SMILES | CC1=Cc2c(cnc(c2NC1=O)N[C@@H]1CCN(C)C[C@H]1C(NC1CCCCC1)=O)c1ccco1 | CC1=Cc2c(cnc(c2NC1=O)N[C@H]1CCN(C)C[C@@H]1C(NC1CCCCC1)=O)c1ccco1 |
| InChi | InChI=1S/C26H33N5O3/c1-16-13-18-19(22-9-6-12-34-22)14-27-24(23(18)30-25(16)32)29-21-10-11-31(2)15-20(21)26(33)28-17-7-4-3-5-8-17/h6,9,12-14,17,20-21H,3-5,7-8,10-11,15H2,1-2H3,(H,27,29)(H,28,33)(H,30,32)/t20-,21-/m1/s1 | InChI=1S/C26H33N5O3/c1-16-13-18-19(22-9-6-12-34-22)14-27-24(23(18)30-25(16)32)29-21-10-11-31(2)15-20(21)26(33)28-17-7-4-3-5-8-17/h6,9,12-14,17,20-21H,3-5,7-8,10-11,15H2,1-2H3,(H,27,29)(H,28,33)(H,30,32)/t20-,21-/m0/s1 |
| InChi key | NDEORODKVUYMFQ-NHCUHLMSSA-N | NDEORODKVUYMFQ-SFTDATJTSA-N |
| Molecular formular | C26H33N5O3 | C26H33N5O3 |
| Number of chiral centres | 2 | 2 |
| Number of rotational bonds | 6 | 6 |
| Number of hydrogen bond acceptors | 7 | 7 |
| Number of hydrogen bond donors | 3 | 3 |