Structure details of probe JNJ-54119936 and control JNJ-53721590
| JNJ-54119936 | JNJ-53721590 | |
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| IUPAC name | 1-(4-((5-chloro-3-methoxy-4-(4-(1H-pyrazol-1-yl)-benzyl)-2-aza-bicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-8-yl)-hydroxy-phenyl-methyl)-piperidin-1-yl)-ethanone | (5-chloro-3-methoxy-4-(4-(1H-pyrazol-1-yl)-benzyl)-2-aza-bicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-8-yl)-(4-chloro-phenyl)-(3-methyl-3H-imidazol-4-yl)-methanol |
| Molecular weight | 580.22 g/mol | 569.14 g/mol |
| SMILES | CC(N1CCC(CC1)[C@](c1ccccc1)(c1ccc2c(c1)c(c(Cc1ccc(cc1)n1cccn1)c(n2)OC)[Cl])O)=O | Cn1cncc1[C@](c1ccc(cc1)[Cl])(c1ccc2c(c1)c(c(Cc1ccc(cc1)n1cccn1)c(n2)OC)[Cl])O |
| InChi | InChI=1S/C34H33ClN4O3/c1-23(40)38-19-15-26(16-20-38)34(41,25-7-4-3-5-8-25)27-11-14-31-29(22-27)32(35)30(33(37-31)42-2)21-24-9-12-28(13-10-24)39-18-6-17-36-39/h3-14,17-18,22,26,41H,15-16,19-21H2,1-2H3/t34-/m1/s1 | InChI=1S/C31H25Cl2N5O2/c1-37-19-34-18-28(37)31(39,21-6-9-23(32)10-7-21)22-8-13-27-25(17-22)29(33)26(30(36-27)40-2)16-20-4-11-24(12-5-20)38-15-3-14-35-38/h3-15,17-19,39H,16H2,1-2H3/t31-/m0/s1 |
| InChi key | QBIGUDRHHJTXKG-UUWRZZSWSA-N | UWOBQISTECYGOP-HKBQPEDESA-N |
| Molecular formular | C34H33ClN4O3 | C31H25Cl2N5O2 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 8 | 7 |
| Number of hydrogen bond acceptors | 6 | 5 |
| Number of hydrogen bond donors | 1 | 1 |