Structure details of probe JNJ-42226314 and control JNJ-8034
| JNJ-42226314 | JNJ-8034 | |
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| IUPAC name | [1-(4-fluorophenyl)indol-5-yl]-[3-[4-(2H-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone | (3-(4-((5-methyl-isoxazol-3-yl)-formyl)-piperazin-1-yl)-azetidin-1-yl)-(4-phenyl-phenyl)-methanone |
| Molecular weight | 489.16 g/mol | 430.20 g/mol |
| SMILES | C1CN(CCN1C1CN(C1)C(c1ccc2c(ccn2c2ccc(cc2)F)c1)=O)C(c1nccs1)=O | Cc1cc(C(N2CCN(CC2)C2CN(C2)C(c2ccc(cc2)c2ccccc2)=O)=O)no1 |
| InChi | InChI=1S/C26H24FN5O2S/c27-20-2-4-21(5-3-20)32-9-7-18-15-19(1-6-23(18)32)25(33)31-16-22(17-31)29-10-12-30(13-11-29)26(34)24-28-8-14-35-24/h1-9,14-15,22H,10-13,16-17H2 | InChI=1S/C25H26N4O3/c1-18-15-23(26-32-18)25(31)28-13-11-27(12-14-28)22-16-29(17-22)24(30)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-10,15,22H,11-14,16-17H2,1H3 |
| InChi key | IVOACCSOISMVBL-UHFFFAOYSA-N | CVQBGUIOFAMIJK-UHFFFAOYSA-N |
| Molecular formular | C26H24FN5O2S | C25H26N4O3 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 6 | 6 |
| Number of hydrogen bond acceptors | 6 | 7 |
| Number of hydrogen bond donors | 0 | 0 |