Structure details of probe BI-2545 and control BI-3017
| BI-2545 | BI-3017 | |
|---|---|---|
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| IUPAC name | -(3,5-di(trifluoro-methyl)-phenyl)-methyl 6-(((7,8,9-triaza-bicyclo[4.3.0]nona-1,3,5,7-tetraen-3-yl)-formylamino)-methyl)-3-aza-bicyclo[3.1.0]hexane-3-carboxylate | -(2-methyl-pyrimidin-4-yl)-methyl 6-(((7,8,9-triaza-bicyclo[4.3.0]nona-1(6),2,4,8-tetraen-3-yl)-formylamino)-methyl)-3-aza-bicyclo[3.1.0]hexane-3-carboxylate |
| Molecular weight | 527.4 g/mol | 407.4 g/mol |
| SMILES | [H][C@]12CN(C[C@]2([H])[C@H]1CNC(c1ccc2c(c1)[nH]nn2)=O)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F | [H][C@]12CN(C[C@]2([H])[C@H]1CNC(c1ccc2c(c1)nn[nH]2)=O)C(=O)OCc1ccnc(C)n1 |
| InChi | InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ | InChI=1S/C20H21N7O3/c1-11-21-5-4-13(23-11)10-30-20(29)27-8-15-14(16(15)9-27)7-22-19(28)12-2-3-17-18(6-12)25-26-24-17/h2-6,14-16H,7-10H2,1H3,(H,22,28)(H,24,25,26)/t14-,15-,16+ |
| InChi key | ZDOBSAPHUUUOHX-OSYLJGHBSA-N | ZDITZGRCUFFQRS-PHZGNYQRSA-N |
| Molecular formular | C23H19F6N5O3 | C20H21N7O3 |
| Number of chiral centres | 2 | 2 |
| Number of rotational bonds | 10 | 8 |
| Number of hydrogen bond acceptors | 7 | 9 |
| Number of hydrogen bond donors | 2 | 2 |