Structure details of probe NVS-MALT1 and control NVS-MALT1-C
| NVS-MALT1 | NVS-MALT1-C | |
|---|---|---|
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| IUPAC name | N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoro-ethyl]-N-methyl-1,1-dioxo-thiane-4-carboxamide | N-[(1R)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoro-ethyl]-N-methyl-1,1-dioxo-thiane-4-carboxamide |
| Molecular weight | 573.1 g/mol | 573.1 g/mol |
| SMILES | C[C@@H](c1c(cnc2cc(nn12)[Cl])Nc1ccc(cc1)[C@@H](C(F)(F)F)N(C)C(C1CCS(CC1)(=O)=O)=O)OC | C[C@@H](c1c(cnc2cc(nn12)[Cl])Nc1ccc(cc1)[C@H](C(F)(F)F)N(C)C(C1CCS(CC1)(=O)=O)=O)OC |
| InChi | InChI=1S/C24H27ClF3N5O4S/c1-14(37-3)21-18(13-29-20-12-19(25)31-33(20)21)30-17-6-4-15(5-7-17)22(24(26,27)28)32(2)23(34)16-8-10-38(35,36)11-9-16/h4-7,12-14,16,22,30H,8-11H2,1-3H3/t14-,22-/m0/s1 | InChI=1S/C24H27ClF3N5O4S/c1-14(37-3)21-18(13-29-20-12-19(25)31-33(20)21)30-17-6-4-15(5-7-17)22(24(26,27)28)32(2)23(34)16-8-10-38(35,36)11-9-16/h4-7,12-14,16,22,30H,8-11H2,1-3H3/t14-,22+/m0/s1 |
| InChi key | NVGROBHDOYRPAN-FPTDNZKUSA-N | NVGROBHDOYRPAN-RCDICMHDSA-N |
| Molecular formular | C24H27ClF3N5O4S | C24H27ClF3N5O4S |
| Number of chiral centres | 2 | 2 |
| Number of rotational bonds | 9 | 9 |
| Number of hydrogen bond acceptors | 9 | 9 |
| Number of hydrogen bond donors | 1 | 1 |