Structure details of probe MSD-CYP11B2 and control MSD-CYP11B2 Negative control
| MSD-CYP11B2 | MSD-CYP11B2 Negative control | |
|---|---|---|
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| IUPAC name | 2-(5-(9-cyclopropyl-3-fluoro-7,9-diaza-bicyclo[4.3.0]nona-1,3,5,7-tetraen-8-yl)-pyridin-3-yl)-propan-2-ol | 9-cyclopropyl-8-(pyridin-3-yl)-4-(trifluoro-methyl)-7,9-diaza-bicyclo[4.3.0]nona-1,3,5,7-tetraene |
| Molecular weight | 311.1 g/mol | 303.1 g/mol |
| SMILES | CC(C)(c1cc(cnc1)c1nc2ccc(cc2n1C1CC1)F)O | C1CC1n1c2ccc(cc2nc1c1cccnc1)C(F)(F)F |
| InChi | InChI=1S/C18H18FN3O/c1-18(2,23)12-7-11(9-20-10-12)17-21-15-6-3-13(19)8-16(15)22(17)14-4-5-14/h3,6-10,14,23H,4-5H2,1-2H3 | InChI=1S/C16H12F3N3/c17-16(18,19)11-3-6-14-13(8-11)21-15(22(14)12-4-5-12)10-2-1-7-20-9-10/h1-3,6-9,12H,4-5H2 |
| InChi key | OAMLIJKKGZLNHE-UHFFFAOYSA-N | RNBRMUYDOIRYOA-UHFFFAOYSA-N |
| Molecular formular | C18H18FN3O | C16H12F3N3 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 3 | 3 |
| Number of hydrogen bond acceptors | 3 | 2 |
| Number of hydrogen bond donors | 1 | 0 |