Structure details of probe A-446 and control A-426
| A-446 | A-426 | |
|---|---|---|
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| IUPAC name | 2-phenyl-1-(5-(5-(pyridazin-3-yl)-2,5-diaza-bicyclo[2.2.1]heptan-2-yl)-1,3,4-thiadiazol-2-ylamino)-ethanone | 2-phenyl-1-(5-(6-(pyridazin-3-yl)-2,6-diaza-bicyclo[3.2.0]heptan-2-yl)-1,3,4-thiadiazol-2-ylamino)-ethanone |
| Molecular weight | 393.14 g/mol | 393.14 g/mol |
| SMILES | C(C(Nc1nnc(N2C[C@H]3C[C@@H]2CN3c2cccnn2)s1)=O)c1ccccc1 | [H][C@@]12CCN(c3nnc(NC(Cc4ccccc4)=O)s3)[C@]1([H])CN2c1cccnn1 |
| InChi | InChI=1S/C19H19N7OS/c27-17(9-13-5-2-1-3-6-13)21-18-23-24-19(28-18)26-12-14-10-15(26)11-25(14)16-7-4-8-20-22-16/h1-8,14-15H,9-12H2,(H,21,23,27)/t14-,15-/m1/s1 | InChI=1S/C19H19N7OS/c27-17(11-13-5-2-1-3-6-13)21-18-23-24-19(28-18)25-10-8-14-15(25)12-26(14)16-7-4-9-20-22-16/h1-7,9,14-15H,8,10-12H2,(H,21,23,27)/t14-,15-/m1/s1 |
| InChi key | DLNFTRSEHUWEGO-HUUCEWRRSA-N | VCDTXROFDBHEIP-HUUCEWRRSA-N |
| Molecular formular | C19H19N7OS | C19H19N7OS |
| Number of chiral centres | 2 | 2 |
| Number of rotational bonds | 6 | 6 |
| Number of hydrogen bond acceptors | 6 | 6 |
| Number of hydrogen bond donors | 1 | 1 |