Structure details of probe MSC-4381 and control MSC-0516
| MSC-4381 | MSC-0516 | |
|---|---|---|
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| IUPAC name | 5-[2-[5-chloro-2-[(5-ethoxy-8-quinolyl)sulfonylamino]phenyl]ethynyl]-4-methoxy-pyridine-2-carboxylic acid | 5-[2-[2-[[4-(dimethylamino)-8-quinolyl]sulfonylamino]phenyl]ethynyl]-4-methoxy-pyridine-2-carboxylic acid |
| Molecular weight | 537.08 g/mol | 502.13 g/mol |
| SMILES | CCOc1ccc(c2c1cccn2)S(Nc1ccc(cc1C#Cc1cnc(cc1OC)C(O)=O)[Cl])(=O)=O | CN(C)c1ccnc2c(cccc12)S(Nc1ccccc1C#Cc1cnc(cc1OC)C(O)=O)(=O)=O |
| InChi | InChI=1S/C26H20ClN3O6S/c1-3-36-22-10-11-24(25-19(22)5-4-12-28-25)37(33,34)30-20-9-8-18(27)13-16(20)6-7-17-15-29-21(26(31)32)14-23(17)35-2/h4-5,8-15,30H,3H2,1-2H3,(H,31,32) | InChI=1S/C26H22N4O5S/c1-30(2)22-13-14-27-25-19(22)8-6-10-24(25)36(33,34)29-20-9-5-4-7-17(20)11-12-18-16-28-21(26(31)32)15-23(18)35-3/h4-10,13-16,29H,1-3H3,(H,31,32) |
| InChi key | FNBUZGRPJLEIMO-UHFFFAOYSA-N | MMSNEMMBFRAGPO-UHFFFAOYSA-N |
| Molecular formular | C26H20ClN3O6S | C26H22N4O5S |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 9 | 8 |
| Number of hydrogen bond acceptors | 11 | 10 |
| Number of hydrogen bond donors | 2 | 2 |