Structure details of probe UCSF924 and control UCSF924NC
| UCSF924 | UCSF924NC | |
|---|---|---|
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| IUPAC name | 8-methyl-3-((3-phenoxy-propylamino)-methyl)-2-aza-bicyclo[4.4.0]deca-1(10),3,6,8-tetraen-5-one | 8-methyl-3-((3-(pyridin-4-yl)-propylamino)-methyl)-2-aza-bicyclo[4.4.0]deca-1(10),3,6,8-tetraen-5-one |
| Molecular weight | 322.17 g/mol | 307.17 g/mol |
| SMILES | Cc1ccc2c(c1)C(C=C(CNCCCOc1ccccc1)N2)=O | Cc1ccc2c(c1)C(C=C(CNCCCc1ccncc1)N2)=O |
| InChi | InChI=1S/C20H22N2O2/c1-15-8-9-19-18(12-15)20(23)13-16(22-19)14-21-10-5-11-24-17-6-3-2-4-7-17/h2-4,6-9,12-13,21H,5,10-11,14H2,1H3,(H,22,23) | InChI=1S/C19H21N3O/c1-14-4-5-18-17(11-14)19(23)12-16(22-18)13-21-8-2-3-15-6-9-20-10-7-15/h4-7,9-12,21H,2-3,8,13H2,1H3,(H,22,23) |
| InChi key | RPHDOVLXDYWDGF-UHFFFAOYSA-N | PALPPRFQCFXPCD-UHFFFAOYSA-N |
| Molecular formular | C20H22N2O2 | C19H21N3O |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 7 | 6 |
| Number of hydrogen bond acceptors | 4 | 4 |
| Number of hydrogen bond donors | 2 | 2 |