Structure details of probe THPP-1 and control THPP-1-NC
| THPP-1 | THPP-1-NC | |
|---|---|---|
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| IUPAC name | (3-(6-chloro-pyridin-3-yl)-5-(2-methoxy-ethoxy)-2,4,8-triaza-bicyclo[4.4.0]deca-1,3,5-trien-8-yl)-(1,8-diaza-bicyclo[4.3.0]nona-2,4,6,8-tetraen-7-yl)-methanone | 1-(3-(4-bromo-phenyl)-5-(methyl-(phenyl-methyl)-amino)-2,4,8-triaza-bicyclo[4.4.0]deca-1(6),2,4-trien-8-yl)-3-methyl-butan-1-one |
| Molecular weight | 464.1 g/mol | 492.2 g/mol |
| SMILES | COCCOc1c2CN(CCc2nc(c2ccc(nc2)[Cl])n1)C(c1c2ccccn2cn1)=O | CC(C)CC(N1CCc2c(C1)c(nc(c1ccc(cc1)[Br])n2)N(C)Cc1ccccc1)=O |
| InChi | InChI=1S/C23H21ClN6O3/c1-32-10-11-33-22-16-13-29(23(31)20-18-4-2-3-8-30(18)14-26-20)9-7-17(16)27-21(28-22)15-5-6-19(24)25-12-15/h2-6,8,12,14H,7,9-11,13H2,1H3 | InChI=1S/C26H29BrN4O/c1-18(2)15-24(32)31-14-13-23-22(17-31)26(30(3)16-19-7-5-4-6-8-19)29-25(28-23)20-9-11-21(27)12-10-20/h4-12,18H,13-17H2,1-3H3 |
| InChi key | JBHLOPKIPKTRSU-UHFFFAOYSA-N | HVYWAAXJQNGKRV-UHFFFAOYSA-N |
| Molecular formular | C23H21ClN6O3 | C26H29BrN4O |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 7 | 7 |
| Number of hydrogen bond acceptors | 8 | 4 |
| Number of hydrogen bond donors | 0 | 0 |