Structure details of probe BI-2540 and control BI-2439
| BI-2540 | BI-2439 | |
|---|---|---|
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| IUPAC name | 4-(2-(4-chloro-2-((3-fluoro-5-(trifluoro-methyl)-phenyl)-formyl)-phenoxy)-acetylamino)-2-fluoro-3-methyl-benzoic acid | 4-(3-chloro-4-(2-(2-(phenyl-formyl)-phenoxy)-acetylamino)-phenyl)-2,2-dimethyl-but-3-ynoic acid |
| Molecular weight | 527.1 g/mol | 475.1 g/mol |
| SMILES | Cc1c(ccc(C(O)=O)c1F)NC(COc1ccc(cc1C(c1cc(cc(c1)F)C(F)(F)F)=O)[Cl])=O | CC(C)(C#Cc1ccc(c(c1)[Cl])NC(COc1ccccc1C(c1ccccc1)=O)=O)C(O)=O |
| InChi | InChI=1S/C24H15ClF5NO5/c1-11-18(4-3-16(21(11)27)23(34)35)31-20(32)10-36-19-5-2-14(25)9-17(19)22(33)12-6-13(24(28,29)30)8-15(26)7-12/h2-9H,10H2,1H3,(H,31,32)(H,34,35) | InChI=1S/C27H22ClNO5/c1-27(2,26(32)33)15-14-18-12-13-22(21(28)16-18)29-24(30)17-34-23-11-7-6-10-20(23)25(31)19-8-4-3-5-9-19/h3-13,16H,17H2,1-2H3,(H,29,30)(H,32,33) |
| InChi key | WPEKGNGDNFRRMH-UHFFFAOYSA-N | IGYMFEZFRPINTQ-UHFFFAOYSA-N |
| Molecular formular | C24H15ClF5NO5 | C27H22ClNO5 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 9 | 10 |
| Number of hydrogen bond acceptors | 8 | 8 |
| Number of hydrogen bond donors | 2 | 2 |