Structure details of probe BI-4394 and control BI-4395
| BI-4394 | BI-4395 | |
|---|---|---|
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| IUPAC name | 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methyl-pyrazole-3-carbonyl]amino]methyl]benzoic acid | 4-[[[5-(1H-indol-5-yl)-1-methyl-pyrazole-3-carbonyl]amino]methyl]benzoic acid |
| Molecular weight | 446.5 g/mol | 374.4 g/mol |
| SMILES | CCOC(c1cc2cc(ccc2[nH]1)c1cc(C(NCc2ccc(cc2)C(O)=O)=O)nn1C)=O | Cn1c(cc(C(NCc2ccc(cc2)C(O)=O)=O)n1)c1ccc2c(cc[nH]2)c1 |
| InChi | InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) | InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28) |
| InChi key | MMJPVSDTLGFIQW-UHFFFAOYSA-N | FOIUQQUDMFDDDC-UHFFFAOYSA-N |
| Molecular formular | C24H22N4O5 | C21H18N4O3 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 8 | 5 |
| Number of hydrogen bond acceptors | 6 | 7 |
| Number of hydrogen bond donors | 3 | 3 |