Structure details of probe JNJ-4355 and control JNJ-78732576
| JNJ-4355 | JNJ-78732576 | |
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| IUPAC name | 17-chloro-33-fluoro-12-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid | (Z)-16,96-dichloro-95-fluoro-21-(2-(2-methoxyethoxy)ethyl)-13,25,61-trimethyl-11H,21H,61H-10-oxa-4-thia-1(5,1)-indola-2(4,3),6(3,5)-dipyrazola-9(3,1)-naphthalenacyclotridecaphane-12-carboxylic acid |
| Molecular weight | 759.27 g/mol | 793.23 g/mol |
| SMILES | Cc1c2c3c(ccc2n(CCCOc2cc(CCc4cc(CSCc5c3c(C)nn5CCOCCOC)nn4C)cc3cc(ccc23)F)c1C(O)=O)[Cl] | Cc1c2c3c(ccc2n(CCCOc2cc(CCc4cc(CSCc5c3c(C)n(CCOCCOC)n5)nn4C)cc3c(c(ccc23)[Cl])F)c1C(O)=O)[Cl] |
| InChi | InChI=1S/C40H43ClFN5O5S/c1-24-36-33-11-10-32(41)38(36)37-25(2)43-47(13-15-51-17-16-50-4)34(37)23-53-22-29-21-30(45(3)44-29)8-6-26-18-27-20-28(42)7-9-31(27)35(19-26)52-14-5-12-46(33)39(24)40(48)49/h7,9-11,18-21H,5-6,8,12-17,22-23H2,1-4H3,(H,48,49) | InChI=1S/C40H42Cl2FN5O5S/c1-23-35-33-11-10-30(41)37(35)36-24(2)48(13-15-52-17-16-51-4)45-32(36)22-54-21-26-20-27(46(3)44-26)7-6-25-18-29-28(8-9-31(42)38(29)43)34(19-25)53-14-5-12-47(33)39(23)40(49)50/h8-11,18-20H,5-7,12-17,21-22H2,1-4H3,(H,49,50) |
| InChi key | LUVOYGUFQRWXGQ-UHFFFAOYSA-N | VURAYLSMFLQNMM-UHFFFAOYSA-N |
| Molecular formular | C40H43ClFN5O5S | C40H42Cl2FN5O5S |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 7 | 7 |
| Number of hydrogen bond acceptors | 9 | 9 |
| Number of hydrogen bond donors | 1 | 1 |