Structure details of probe JNJ-8003 and control JNJ-6643
| JNJ-8003 | JNJ-6643 | |
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| IUPAC name | 8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(1-hydroxy-1-methyl-ethyl)-2-pyridyl]-2-hydroxy-propyl]cinnoline-6-carboxamide | 8-methoxy-3-methyl-N-[(2R)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(1-hydroxy-1-methyl-ethyl)-2-pyridyl]-2-hydroxy-propyl]cinnoline-6-carboxamide |
| Molecular weight | 576.18 g/mol | 576.18 g/mol |
| SMILES | Cc1cc2cc(cc(c2nn1)OC)C(NC[C@](c1cc(c(c(c2ccc(cc2)F)n1)F)C(C)(C)O)(C(F)(F)F)O)=O | Cc1cc2cc(cc(c2nn1)OC)C(NC[C@@](c1cc(c(c(c2ccc(cc2)F)n1)F)C(C)(C)O)(C(F)(F)F)O)=O |
| InChi | InChI=1S/C28H25F5N4O4/c1-14-9-16-10-17(11-20(41-4)23(16)37-36-14)25(38)34-13-27(40,28(31,32)33)21-12-19(26(2,3)39)22(30)24(35-21)15-5-7-18(29)8-6-15/h5-12,39-40H,13H2,1-4H3,(H,34,38)/t27-/m0/s1 | InChI=1S/C28H25F5N4O4/c1-14-9-16-10-17(11-20(41-4)23(16)37-36-14)25(38)34-13-27(40,28(31,32)33)21-12-19(26(2,3)39)22(30)24(35-21)15-5-7-18(29)8-6-15/h5-12,39-40H,13H2,1-4H3,(H,34,38)/t27-/m1/s1 |
| InChi key | XMOSIGSMKGYOBC-MHZLTWQESA-N | XMOSIGSMKGYOBC-HHHXNRCGSA-N |
| Molecular formular | C28H25F5N4O4 | C28H25F5N4O4 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 9 | 9 |
| Number of hydrogen bond acceptors | 8 | 8 |
| Number of hydrogen bond donors | 3 | 3 |