Table 2.
Detailed list of the active BAF compounds
| Compound | Molecular formula | Molecular weight* | Sources/companies | Purity | Rescuing percentage§ (%) | ZINC entry code¶ | SMILES string | |
|---|---|---|---|---|---|---|---|---|
| PC12 | Hela | |||||||
| BAF1 | C20H8Br4O5 | 647.9 | Sigma-Aldrich | ∼99% | 38 ± 11 | 44 ± 7 | ZINC04261875 | c1ccc2c(c1)C(=O)OC23c4ccc(c(c4Oc5c3ccc(c5Br)O)Br)O |
| BAF4 | C24H16N2O6 | 428.4 | Aldrich | ≥95% | 85 ± 18 | 88 ± 22 | ZINC13346907 | c1cc(c(cc1O)O)c2cc3c(cc2N)oc-4cc(=O)c(cc4n3)c5ccc(cc5O)O |
| BAF8 | C17H14N2O5S | 358.4 | Sigma-Aldrich | ≥90% | 26 ± 12 | 23 ± 11 | ZINC12358966 | Cc1ccc(c(c1)/N=N/c2c3ccccc3c(cc2O)S(=O)(=O)[O-])O |
| BAF11 | C20H13N2O5S | 393.5 | NCI plated 2007 | † | 51 ± 11 | 48 ± 12 | ZINC04521479 | c1ccc2c(c1)ccc(c2O)/N=N/c3c4ccccc4c(cc3O)S(=O)(=O)[O-] |
| BAF12 | C13H8Br3NO | 433.9 | NCI plated 2007 | † | 19 ± 6 | 38 ± 6 | ZINC12428965 | c1cc(ccc1/N=C/c2cc(cc(c2O)Br)Br)Br |
| BAF26 | C17H10O4 | 278.3 | Aldrich | ‡ | 60 ± 21 | 46 ± 23 | ZINC05770717 | c12c(cc(cc1)C(=O)C=O)Cc1c2ccc(c1)C(=O)C=O |
| BAF30 | C14H8O5 | 256.2 | Aldrich | ‡ | 37 ± 18 | 18 ± 13 | ZINC03870461 | c1cc2c(cc1O)C(=O)c3c(ccc(c3O)O)C2=O |
| BAF31 | C19H21NO3 | 311.4 | Sigma | ≥98% | 92 ± 22 | 84 ± 12 | ZINC03874841 | CCCN1CCC2=C3C1CC4=C(C3=CC(=C2)O)C(=C(C=C4)O)O |
BAFs 1, 4, 8, 11, 12 are from the first round. BAFs 26, 30, 31 are from the second round.
*
Molecular weight (anhydrous basis) excluding the salt and water molecules.
†
With the standard of NCI free compound library.
‡
Analytical data for AldrichCPR products are not available.
§
Rescue percentage is a scaled cell survival rate.
¶
Entry code for the ZINC database (http://zinc.docking.org).