Structure details of probe BI-1950 and control BI-9446
| BI-1950 | BI-9446 | |
|---|---|---|
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| IUPAC name | (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluoro-phenyl)-5-methyl-N-[(1S)-1-methyl-2-oxo-2-[[1-(2-pyridyl)cyclopropyl]amino]ethyl]-6-oxo-imidazo[1,2-a]imidazole-3-carboxamide | (5R)-5-[(4-cyanophenyl)methyl]-N-[1-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)cyclopropyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-imidazo[1,2-a]imidazole-3-carboxamide |
| Molecular weight | 646.5 g/mol | 602.5 g/mol |
| SMILES | C[C@@H](C(NC1(CC1)c1ccccn1)=O)NC(c1cnc2N(C([C@@](C)(Cc3ccc(C#N)cc3)n12)=O)c1cc(c(c(c1)[Cl])F)[Cl])=O | C[C@@]1(Cc2ccc(C#N)cc2)C(N(c2cc(cc(c2)[Cl])[Cl])c2ncc(C(NC3(CC3)c3nc(C4CCC4)no3)=O)n12)=O |
| InChi | InChI=1S/C32H26Cl2FN7O3/c1-18(27(43)40-32(10-11-32)25-5-3-4-12-37-25)39-28(44)24-17-38-30-41(21-13-22(33)26(35)23(34)14-21)29(45)31(2,42(24)30)15-19-6-8-20(16-36)9-7-19/h3-9,12-14,17-18H,10-11,15H2,1-2H3,(H,39,44)(H,40,43)/t18-,31+/m0/s1 | InChI=1S/C30H25Cl2N7O3/c1-29(14-17-5-7-18(15-33)8-6-17)27(41)38(22-12-20(31)11-21(32)13-22)28-34-16-23(39(28)29)25(40)36-30(9-10-30)26-35-24(37-42-26)19-3-2-4-19/h5-8,11-13,16,19H,2-4,9-10,14H2,1H3,(H,36,40)/t29-/m1/s1 |
| InChi key | JZTTUZXIQIRVAB-FZEVHQGJSA-N | VATLFUUMDRXLTK-GDLZYMKVSA-N |
| Molecular formular | C32H26Cl2FN7O3 | C30H25Cl2N7O3 |
| Number of chiral centres | 2 | 1 |
| Number of rotational bonds | 8 | 7 |
| Number of hydrogen bond acceptors | 6 | 6 |
| Number of hydrogen bond donors | 2 | 1 |