Structure details of probe SR-318 and control SR-321
| SR-318 | SR-321 | |
|---|---|---|
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| IUPAC name | (4-(((5-amino-1-phenyl-1H-pyrazol-4-yl)-formylamino)-methyl)-phenyl)-(3-cyclohexyl-propylamino)-methanone | ((4-((3-cyclohexyl-propylamino)-formyl)-phenyl)-methylamino)-(1-phenyl-5-(trifluoro-methyl)-1H-pyrazol-4-yl)-methanone |
| Molecular weight | 459.3 g/mol | 512.2 g/mol |
| SMILES | C1CCC(CC1)CCCNC(c1ccc(CNC(c2cnn(c3ccccc3)c2N)=O)cc1)=O | C1CCC(CC1)CCCNC(c1ccc(CNC(c2cnn(c3ccccc3)c2C(F)(F)F)=O)cc1)=O |
| InChi | InChI=1S/C27H33N5O2/c28-25-24(19-31-32(25)23-11-5-2-6-12-23)27(34)30-18-21-13-15-22(16-14-21)26(33)29-17-7-10-20-8-3-1-4-9-20/h2,5-6,11-16,19-20H,1,3-4,7-10,17-18,28H2,(H,29,33)(H,30,34) | InChI=1S/C28H31F3N4O2/c29-28(30,31)25-24(19-34-35(25)23-11-5-2-6-12-23)27(37)33-18-21-13-15-22(16-14-21)26(36)32-17-7-10-20-8-3-1-4-9-20/h2,5-6,11-16,19-20H,1,3-4,7-10,17-18H2,(H,32,36)(H,33,37) |
| InChi key | HXNUFFCHRIWTRZ-UHFFFAOYSA-N | HMPXSYOFBMBHDF-UHFFFAOYSA-N |
| Molecular formular | C27H33N5O2 | C28H31F3N4O2 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 11 | 12 |
| Number of hydrogen bond acceptors | 5 | 5 |
| Number of hydrogen bond donors | 4 | 2 |