Structure details of probe BI-3802 and control BI-5273
| BI-3802 | BI-5273 | |
|---|---|---|
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| IUPAC name | 8-(5-chloro-2-(3,5-dimethyl-piperidin-1-yl)-pyrimidin-4-ylamino)-2-methyl-4-(2-methylamino-2-oxo-ethoxy)-2-aza-bicyclo[4.4.0]deca-1(6),4,7,9-tetraen-3-one | 2-(8-(5-chloro-2-(3,5-dimethyl-piperidin-1-yl)-pyrimidin-4-ylamino)-2-methyl-3-oxo-2-aza-bicyclo[4.4.0]deca-1(6),4,7,9-tetraen-4-yloxy)-2-methyl-propanoic acid |
| Molecular weight | 484.2 g/mol | 499.2 g/mol |
| SMILES | C[C@H]1C[C@@H](C)CN(C1)c1ncc(c(Nc2ccc3c(C=C(C(N3C)=O)OCC(NC)=O)c2)n1)[Cl] | C[C@H]1C[C@@H](C)CN(C1)c1ncc(c(Nc2ccc3c(C=C(C(N3C)=O)OC(C)(C)C(O)=O)c2)n1)[Cl] |
| InChi | InChI=1S/C24H29ClN6O3/c1-14-7-15(2)12-31(11-14)24-27-10-18(25)22(29-24)28-17-5-6-19-16(8-17)9-20(23(33)30(19)4)34-13-21(32)26-3/h5-6,8-10,14-15H,7,11-13H2,1-4H3,(H,26,32)(H,27,28,29)/t14-,15+ | InChI=1S/C25H30ClN5O4/c1-14-8-15(2)13-31(12-14)24-27-11-18(26)21(29-24)28-17-6-7-19-16(9-17)10-20(22(32)30(19)5)35-25(3,4)23(33)34/h6-7,9-11,14-15H,8,12-13H2,1-5H3,(H,33,34)(H,27,28,29)/t14-,15+ |
| InChi key | GXTJETQFYHZHNB-GASCZTMLSA-N | KWMGIHUWUIICDA-GASCZTMLSA-N |
| Molecular formular | C24H29ClN6O3 | C25H30ClN5O4 |
| Number of chiral centres | 2 | 2 |
| Number of rotational bonds | 7 | 6 |
| Number of hydrogen bond acceptors | 7 | 8 |
| Number of hydrogen bond donors | 2 | 2 |