Structure details of probe FS-694 and control FM-743
| FS-694 | FM-743 | |
|---|---|---|
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| IUPAC name | 13-(3-benzamido-4-fluoro-anilino)-N-(2-morpholinoethyl)-2-oxo-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide | 13-[3-[benzoyl(methyl)amino]-4-fluoro-N-methyl-anilino]-N-(2-morpholinoethyl)-2-oxo-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide |
| Molecular weight | 592.2 g/mol | 620.3 g/mol |
| SMILES | C1Cc2cc(ccc2C(c2cc(ccc12)C(NCCN1CCOCC1)=O)=O)Nc1ccc(c(c1)NC(c1ccccc1)=O)F | CN(c1ccc2C(c3cc(ccc3CCc2c1)C(NCCN1CCOCC1)=O)=O)c1ccc(c(c1)N(C)C(c1ccccc1)=O)F |
| InChi | InChI=1S/C35H33FN4O4/c36-31-13-11-28(22-32(31)39-35(43)24-4-2-1-3-5-24)38-27-10-12-29-25(20-27)8-6-23-7-9-26(21-30(23)33(29)41)34(42)37-14-15-40-16-18-44-19-17-40/h1-5,7,9-13,20-22,38H,6,8,14-19H2,(H,37,42)(H,39,43) | InChI=1S/C37H37FN4O4/c1-40(30-13-15-33(38)34(24-30)41(2)37(45)26-6-4-3-5-7-26)29-12-14-31-27(22-29)10-8-25-9-11-28(23-32(25)35(31)43)36(44)39-16-17-42-18-20-46-21-19-42/h3-7,9,11-15,22-24H,8,10,16-21H2,1-2H3,(H,39,44) |
| InChi key | JWZSSEWMVYKYKW-UHFFFAOYSA-N | RHXKLUBQGQKHCH-UHFFFAOYSA-N |
| Molecular formular | C35H33FN4O4 | C37H37FN4O4 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 10 | 10 |
| Number of hydrogen bond acceptors | 8 | 8 |
| Number of hydrogen bond donors | 3 | 1 |