Structure details of probe MRL-650 and control MRL-CB1-NC
| MRL-650 | MRL-CB1-NC | |
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| IUPAC name | N-[3-acetyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-1-methyl-2-oxo-1,8-naphthyridin-4-yl]acetamide | N-[3-acetyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-1-methyl-2-oxo-1,8-naphthyridin-4-yl]methanesulfonamide |
| Molecular weight | 514.79 g/mol | 550.84 g/mol |
| SMILES | CC(C1=C(c2cc(c3ccc(cc3)[Cl])c(c3ccc(cc3[Cl])[Cl])nc2N(C)C1=O)NC(C)=O)=O | CC(C1=C(c2cc(c3ccc(cc3)[Cl])c(c3ccc(cc3[Cl])[Cl])nc2N(C)C1=O)NS(C)(=O)=O)=O |
| InChi | InChI=1S/C25H18Cl3N3O3/c1-12(32)21-23(29-13(2)33)19-11-18(14-4-6-15(26)7-5-14)22(30-24(19)31(3)25(21)34)17-9-8-16(27)10-20(17)28/h4-11H,1-3H3,(H,29,33) | InChI=1S/C24H18Cl3N3O4S/c1-12(31)20-22(29-35(3,33)34)18-11-17(13-4-6-14(25)7-5-13)21(28-23(18)30(2)24(20)32)16-9-8-15(26)10-19(16)27/h4-11,29H,1-3H3 |
| InChi key | VHSIAYLBCLUAFT-UHFFFAOYSA-N | HSEQWGUPLOFKEC-UHFFFAOYSA-N |
| Molecular formular | C25H18Cl3N3O3 | C24H18Cl3N3O4S |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 4 | 4 |
| Number of hydrogen bond acceptors | 7 | 9 |
| Number of hydrogen bond donors | 1 | 1 |