Structure details of probe BI 639667 and control BI-9307
| BI 639667 | BI-9307 | |
|---|---|---|
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| IUPAC name | (9-(4-fluoro-phenyl)-3,8,9-triaza-bicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl)-(1-(2-methylsulfonyl-pyridin-4-yl)-cyclopropylamino)-methanone | 1-(4-fluorophenyl)-N-[(1S)-3-(methanesulfonamido)-1-(2-methylsulfonyl-4-pyridyl)propyl]pyrazolo[3,4-c]pyridine-4-carboxamide |
| Molecular weight | 451.5 g/mol | 547.5 g/mol |
| SMILES | CS(c1cc(ccn1)C1(CC1)NC(c1cncc2c1cnn2c1ccc(cc1)F)=O)(=O)=O | CS(c1cc(ccn1)[C@H](CCNS(C)(=O)=O)NC(c1cncc2c1cnn2c1ccc(cc1)F)=O)(=O)=O |
| InChi | InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) | InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1 |
| InChi key | PXQATVYJKMMHAU-UHFFFAOYSA-N | WNEINSVFBXZUFH-FQEVSTJZSA-N |
| Molecular formular | C22H18FN5O3S | C23H23FN6O5S2 |
| Number of chiral centres | 0 | 1 |
| Number of rotational bonds | 5 | 8 |
| Number of hydrogen bond acceptors | 7 | 9 |
| Number of hydrogen bond donors | 1 | 2 |