Structure details of probe BAY-6672 and control BAY-403
| BAY-6672 | BAY-403 | |
|---|---|---|
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| IUPAC name | 5-((8-bromo-4-methyl-3-(pyrrolidin-1-yl)-2-aza-bicyclo[4.4.0]deca-1,3,5,7,9-pentaen-5-yl)-formylamino)-4-(2-chloro-phenyl)-pentanoic acid | 5-((8-bromo-4-methyl-3-(piperazin-1-yl)-2-aza-bicyclo[4.4.0]deca-1,3,5,7,9-pentaen-5-yl)-formylamino)-4-(2-chloro-phenyl)-pentanoic acid |
| Molecular weight | 543.09 g/mol | 558.1 g/mol |
| SMILES | Cc1c(C(NC[C@H](CCC(O)=O)c2ccccc2[Cl])=O)c2cc(ccc2nc1N1CCCC1)[Br] | Cc1c(C(NC[C@H](CCC(O)=O)c2ccccc2[Cl])=O)c2cc(ccc2nc1N1CCNCC1)[Br] |
| InChi | InChI=1S/C26H27BrClN3O3/c1-16-24(20-14-18(27)9-10-22(20)30-25(16)31-12-4-5-13-31)26(34)29-15-17(8-11-23(32)33)19-6-2-3-7-21(19)28/h2-3,6-7,9-10,14,17H,4-5,8,11-13,15H2,1H3,(H,29,34)(H,32,33)/t17-/m0/s1 | InChI=1S/C26H28BrClN4O3/c1-16-24(20-14-18(27)7-8-22(20)31-25(16)32-12-10-29-11-13-32)26(35)30-15-17(6-9-23(33)34)19-4-2-3-5-21(19)28/h2-5,7-8,14,17,29H,6,9-13,15H2,1H3,(H,30,35)(H,33,34)/t17-/m0/s1 |
| InChi key | YQOLEILXOBUDMU-KRWDZBQOSA-N | ZZSNHHKTFMLWFY-KRWDZBQOSA-N |
| Molecular formular | C26H27BrClN3O3 | C26H28BrClN4O3 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 9 | 9 |
| Number of hydrogen bond acceptors | 6 | 7 |
| Number of hydrogen bond donors | 2 | 3 |