Structure details of probe BI-113823 and control BI-5832
| BI-113823 | BI-5832 | |
|---|---|---|
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| IUPAC name | 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide | 3-[(4-methoxy-2,6-dimethyl-phenyl)sulfonyl-methyl-amino]-N-[4-(2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)cyclohexyl]propanamide |
| Molecular weight | 524.30 g/mol | 520.31 g/mol |
| SMILES | Cc1cc(cc(C)c1S(N(C)CCOCC(N(C)[C@H]1CCC[C@H](C1)N1CCN(C)CC1)=O)(=O)=O)OC | Cc1cc(cc(C)c1S(N(C)CCC(N[C@H]1CC[C@H](CC1)N1CCC2CN(C)CC2C1)=O)(=O)=O)OC |
| InChi | InChI=1S/C26H44N4O5S/c1-20-16-24(34-6)17-21(2)26(20)36(32,33)28(4)14-15-35-19-25(31)29(5)22-8-7-9-23(18-22)30-12-10-27(3)11-13-30/h16-17,22-23H,7-15,18-19H2,1-6H3/t22-,23+/m0/s1 | InChI=1S/C27H44N4O4S/c1-19-14-25(35-5)15-20(2)27(19)36(33,34)30(4)12-11-26(32)28-23-6-8-24(9-7-23)31-13-10-21-16-29(3)17-22(21)18-31/h14-15,21-24H,6-13,16-18H2,1-5H3,(H,28,32)/t21?,22?,23-,24+ |
| InChi key | BUIJBFHGUQJYSD-XZOQPEGZSA-N | GHZWQLLEBVOHED-ULBZPVTCSA-N |
| Molecular formular | C26H44N4O5S | C27H44N4O4S |
| Number of chiral centres | 2 | 2 |
| Number of rotational bonds | 11 | 9 |
| Number of hydrogen bond acceptors | 11 | 10 |
| Number of hydrogen bond donors | 0 | 1 |