Structure details of probe WEB2086 and control WEB2387
| WEB2086 | WEB2387 | |
|---|---|---|
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| IUPAC name | 3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-morpholin-4-ylpropan-1-one | [(13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-13-yl]-morpholin-4-ylmethanone |
| Molecular weight | 455.12 g/mol | 467.12 g/mol |
| SMILES | Cc1nnc2CN=C(c3ccccc3[Cl])c3cc(CCC(N4CCOCC4)=O)sc3n12 | Cc1nnc2CN=C(c3ccccc3[Cl])c3c4C[C@H](Cc4sc3n12)C(N1CCOCC1)=O |
| InChi | InChI=1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3 | InChI=1S/C23H22ClN5O2S/c1-13-26-27-19-12-25-21(15-4-2-3-5-17(15)24)20-16-10-14(11-18(16)32-23(20)29(13)19)22(30)28-6-8-31-9-7-28/h2-5,14H,6-12H2,1H3/t14-/m1/s1 |
| InChi key | JGPJQFOROWSRRS-UHFFFAOYSA-N | FWYVRZOREBYLCY-CQSZACIVSA-N |
| Molecular formular | C22H22ClN5O2S | C23H22ClN5O2S |
| Number of chiral centres | 0 | 1 |
| Number of rotational bonds | 5 | 3 |
| Number of hydrogen bond acceptors | 6 | 6 |
| Number of hydrogen bond donors | 0 | 0 |