Structure details of probe BAY-277 and control BAY-8805
| BAY-277 | BAY-8805 | |
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| IUPAC name | 3-(1-Oxo-5-(1-(6-(4-(4-((7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxy)phenyl)piperidin-1-yl)hexanoyl)piperidin-4-yl)isoindolin-2-yl)piperidine-2,6-dione | 2-(2-Oxopiperidin-3-yl)-5-(1-(6-(4-(4-((7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)oxy)phenyl)piperidin-1-yl)hexanoyl)piperidin-4-yl)isoindolin-1-one |
| Molecular weight | 772.41 g/mol | 758.43 g/mol |
| SMILES | C(CCC(N1CCC(CC1)c1ccc2C(N(Cc2c1)C1CCC(NC1=O)=O)=O)=O)CCN1CCC(CC1)c1ccc(cc1)OC1C2CCCCC=2c2nncn2N=1 | C(CCC(N1CCC(CC1)c1ccc2C(N(Cc2c1)C1CCCNC1=O)=O)=O)CCN1CCC(CC1)c1ccc(cc1)OC1C2CCCCC=2c2nncn2N=1 |
| InChi | InChI=1S/C44H52N8O5/c53-39-16-15-38(42(55)46-39)51-27-33-26-32(11-14-35(33)44(51)56)31-19-24-50(25-20-31)40(54)8-2-1-5-21-49-22-17-30(18-23-49)29-9-12-34(13-10-29)57-43-37-7-4-3-6-36(37)41-47-45-28-52(41)48-43/h9-14,26,28,30-31,38H,1-8,15-25,27H2,(H,46,53,55) | InChI=1S/C44H54N8O4/c53-40(50-25-19-32(20-26-50)33-13-16-36-34(27-33)28-51(44(36)55)39-9-6-21-45-42(39)54)10-2-1-5-22-49-23-17-31(18-24-49)30-11-14-35(15-12-30)56-43-38-8-4-3-7-37(38)41-47-46-29-52(41)48-43/h11-16,27,29,31-32,39H,1-10,17-26,28H2,(H,45,54) |
| InChi key | HLNCBKSDCCIOPT-UHFFFAOYSA-N | LMHDKCMDVMZRMD-UHFFFAOYSA-N |
| Molecular formular | C44H52N8O5 | C44H54N8O4 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 12 | 12 |
| Number of hydrogen bond acceptors | 13 | 11 |
| Number of hydrogen bond donors | 1 | 1 |