Structure details of probe Borussertib and control RL2578
| Borussertib | RL2578 | |
|---|---|---|
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| IUPAC name | 3-allylamino-9-(1-(4-(7-oxo-4-phenyl-2,8-diaza-bicyclo[4.4.0]deca-1(6),2,4,9-tetraen-3-yl)-benzyl)-piperidin-4-yl)-7,9-diaza-bicyclo[4.3.0]nona-1(6),2,4-trien-8-one | 3-allylamino-9-(1-(4-(4-oxo-2-oxa-5-aza-bicyclo[4.4.0]deca-1(6),7,9-trien-8-yl)-benzyl)-piperidin-4-yl)-7,9-diaza-bicyclo[4.3.0]nona-1(6),2,4-trien-8-one |
| Molecular weight | 596.25 g/mol | 523.22 g/mol |
| SMILES | C=CC(Nc1ccc2c(c1)N(C1CCN(CC1)Cc1ccc(cc1)c1c(cc3C(NC=Cc3n1)=O)c1ccccc1)C(N2)=O)=O | C=CC(Nc1ccc2c(c1)N(C1CCN(CC1)Cc1ccc(cc1)c1ccc3c(c1)NC(CO3)=O)C(N2)=O)=O |
| InChi | InChI=1S/C36H32N6O3/c1-2-33(43)38-26-12-13-31-32(20-26)42(36(45)40-31)27-15-18-41(19-16-27)22-23-8-10-25(11-9-23)34-28(24-6-4-3-5-7-24)21-29-30(39-34)14-17-37-35(29)44/h2-14,17,20-21,27H,1,15-16,18-19,22H2,(H,37,44)(H,38,43)(H,40,45) | InChI=1S/C30H29N5O4/c1-2-28(36)31-22-8-9-24-26(16-22)35(30(38)33-24)23-11-13-34(14-12-23)17-19-3-5-20(6-4-19)21-7-10-27-25(15-21)32-29(37)18-39-27/h2-10,15-16,23H,1,11-14,17-18H2,(H,31,36)(H,32,37)(H,33,38) |
| InChi key | HXBRBOYWXDLHDC-UHFFFAOYSA-N | DHRJWFCFMBINAK-UHFFFAOYSA-N |
| Molecular formular | C36H32N6O3 | C30H29N5O4 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 8 | 7 |
| Number of hydrogen bond acceptors | 8 | 8 |
| Number of hydrogen bond donors | 3 | 3 |