Structure details of probe BAY-707 and control BAY-604
| BAY-707 | BAY-604 | |
|---|---|---|
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| IUPAC name | ethylamino-(5-(3-methyl-morpholin-4-yl)-2,9-diaza-bicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl)-methanone | ethylamino-(9-methyl-5-(3-methyl-morpholin-4-yl)-2,9-diaza-bicyclo[4.3.0]nona-1(6),2,4,7-tetraen-8-yl)-methanone |
| Molecular weight | 288.34 g/mol | 302.17 g/mol |
| SMILES | CCNC(c1cc2c(ccnc2[nH]1)N1CCOC[C@@H]1C)=O | CCNC(c1cc2c(ccnc2n1C)N1CCOC[C@@H]1C)=O |
| InChi | InChI=1S/C15H20N4O2/c1-3-16-15(20)12-8-11-13(4-5-17-14(11)18-12)19-6-7-21-9-10(19)2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,20)(H,17,18)/t10-/m0/s1 | InChI=1S/C16H22N4O2/c1-4-17-16(21)14-9-12-13(5-6-18-15(12)19(14)3)20-7-8-22-10-11(20)2/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,17,21)/t11-/m0/s1 |
| InChi key | RPMGXDCRCWWCRY-JTQLQIEISA-N | SYYSMZCCSNLTHZ-NSHDSACASA-N |
| Molecular formular | C15H20N4O2 | C16H22N4O2 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 4 | 4 |
| Number of hydrogen bond acceptors | 4 | 4 |
| Number of hydrogen bond donors | 2 | 1 |