Structure details of probe BI 207127 and control BI-7656
| BI 207127 | BI-7656 | |
|---|---|---|
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| IUPAC name | 3-(8-(1-((8-(5-bromo-pyrimidin-2-yl)-9-cyclopentyl-7-methyl-7-aza-bicyclo[4.3.0]nona-1(6),2,4,8-tetraen-4-yl)-formylamino)-cyclobutyl)-9-methyl-7,9-diaza-bicyclo[4.3.0]nona-1(6),2,4,7-tetraen-3-yl)-acrylic acid | 3-(8-(1-((6-(cyclohexyl-methylamino)-pyridin-3-yl)-formylamino)-cyclobutyl)-9-methyl-7,9-diaza-bicyclo[4.3.0]nona-1(6),2,4,7-tetraen-3-yl)-acrylic acid |
| Molecular weight | 652.2 g/mol | 487.3 g/mol |
| SMILES | Cn1c(c(C2CCCC2)c2ccc(cc12)C(NC1(CCC1)c1nc2ccc(/C=C/C(O)=O)cc2n1C)=O)c1ncc(cn1)[Br] | Cn1c2cc(/C=C/C(O)=O)ccc2nc1C1(CCC1)NC(c1ccc(NCC2CCCCC2)nc1)=O |
| InChi | InChI=1S/C34H33BrN6O3/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43)/b13-9+ | InChI=1S/C28H33N5O3/c1-33-23-16-19(9-13-25(34)35)8-11-22(23)31-27(33)28(14-5-15-28)32-26(36)21-10-12-24(30-18-21)29-17-20-6-3-2-4-7-20/h8-13,16,18,20H,2-7,14-15,17H2,1H3,(H,29,30)(H,32,36)(H,34,35)/b13-9+ |
| InChi key | BMAIGAHXAJEULY-UKTHLTGXSA-N | JHZUBZROFCDPJE-UKTHLTGXSA-N |
| Molecular formular | C34H33BrN6O3 | C28H33N5O3 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 8 | 9 |
| Number of hydrogen bond acceptors | 8 | 7 |
| Number of hydrogen bond donors | 2 | 3 |