Structure details of probe CRTH2 antagonist and control CRTH2 negative control
| CRTH2 antagonist | CRTH2 negative control | |
|---|---|---|
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| IUPAC name | 2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methyl-amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid | [(7R)-7-{[(4-Fluorophenyl)sulfonyl](methyl)amino}-2-(methylsulfonyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid |
| Molecular weight | 416.1 g/mol | 494.1 g/mol |
| SMILES | CN([C@@H]1CCc2c(CC(O)=O)c3ccccc3n2C1)S(c1ccc(cc1)F)(=O)=O | CN([C@@H]1CCc2c(CC(O)=O)c3cc(ccc3n2C1)S(C)(=O)=O)S(c1ccc(cc1)F)(=O)=O |
| InChi | InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-21(25)26)17-4-2-3-5-19(17)24(20)13-15/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1 | InChI=1S/C22H23FN2O6S2/c1-24(33(30,31)16-6-3-14(23)4-7-16)15-5-9-20-19(12-22(26)27)18-11-17(32(2,28)29)8-10-21(18)25(20)13-15/h3-4,6-8,10-11,15H,5,9,12-13H2,1-2H3,(H,26,27)/t15-/m1/s1 |
| InChi key | JTCAGRAKUAAYDY-OAHLLOKOSA-N | BEMUNJONNGSREM-OAHLLOKOSA-N |
| Molecular formular | C21H21FN2O4S | C22H23FN2O6S2 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 4 | 5 |
| Number of hydrogen bond acceptors | 8 | 12 |
| Number of hydrogen bond donors | 1 | 1 |