Structure details of probe JNJ-9350 and control JNJ-4545
| JNJ-9350 | JNJ-4545 | |
|---|---|---|
|
|
|
| IUPAC name | (2,4-diphenyl-1,5,9-triaza-bicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)-(3-(1H-imidazol-1-yl)-propylamino)-methanone | 1-(4-(8-((3-(1H-imidazol-1-yl)-propylamino)-formyl)-4-phenyl-1,5,9-triaza-bicyclo[4.3.0]nona-2,4,6,8-tetraen-2-yl)-phenylamino)-ethanone |
| Molecular weight | 422.19 g/mol | 479.21 g/mol |
| SMILES | C(CNC(c1cc2nc(cc(c3ccccc3)n2n1)c1ccccc1)=O)Cn1ccnc1 | CC(Nc1ccc(cc1)c1cc(c2ccccc2)nc2cc(C(NCCCn3ccnc3)=O)nn12)=O |
| InChi | InChI=1S/C25H22N6O/c32-25(27-12-7-14-30-15-13-26-18-30)22-17-24-28-21(19-8-3-1-4-9-19)16-23(31(24)29-22)20-10-5-2-6-11-20/h1-6,8-11,13,15-18H,7,12,14H2,(H,27,32) | InChI=1S/C27H25N7O2/c1-19(35)30-22-10-8-21(9-11-22)25-16-23(20-6-3-2-4-7-20)31-26-17-24(32-34(25)26)27(36)29-12-5-14-33-15-13-28-18-33/h2-4,6-11,13,15-18H,5,12,14H2,1H3,(H,29,36)(H,30,35) |
| InChi key | RIGHCDSORZCRDE-UHFFFAOYSA-N | LUURZPBLEVSXGP-UHFFFAOYSA-N |
| Molecular formular | C25H22N6O | C27H25N7O2 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 8 | 10 |
| Number of hydrogen bond acceptors | 5 | 7 |
| Number of hydrogen bond donors | 1 | 2 |