Structure details of probe BI-3812 and control BI-5273
| BI-3812 | BI-5273 | |
|---|---|---|
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| IUPAC name | 8-(5-chloro-2-(4-(dimethylamino-formyl)-piperidin-1-yl)-pyrimidin-4-ylamino)-10-methoxy-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 | 557.22 g/mol | 499.2 g/mol |
| SMILES | CNC(COC1=Cc2cc(cc(c2N(C)C1=O)OC)Nc1c(cnc(n1)N1CCC(CC1)C(N(C)C)=O)[Cl])=O | 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/C26H32ClN7O5/c1-28-21(35)14-39-20-11-16-10-17(12-19(38-5)22(16)33(4)25(20)37)30-23-18(27)13-29-26(31-23)34-8-6-15(7-9-34)24(36)32(2)3/h10-13,15H,6-9,14H2,1-5H3,(H,28,35)(H,29,30,31) | 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 | XCGYXEVLQIIEJH-UHFFFAOYSA-N | KWMGIHUWUIICDA-GASCZTMLSA-N |
| Molecular formular | C26H32ClN7O5 | C25H30ClN5O4 |
| Number of chiral centres | 0 | 2 |
| Number of rotational bonds | 10 | 6 |
| Number of hydrogen bond acceptors | 10 | 8 |
| Number of hydrogen bond donors | 2 | 2 |