Structure details of probe A-1211212 and control A-1210227
| A-1211212 | A-1210227 | |
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| IUPAC name | 4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methoxycyclohexyl)methylamino]-3-nitro-phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide | 4-[4-[[2-(4-chlorophenyl)-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(tetrahydropyran-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide |
| Molecular weight | 895.3 g/mol | 903.2 g/mol |
| SMILES | CC1(C)CCC(CN2CCN(CC2)c2ccc(C(NS(c3ccc(c(c3)[N+]([O-])=O)NC[C@@H]3CC[C@H](CC3)OC)(=O)=O)=O)c(c2)Oc2cc3cc[nH]c3nc2)=C(C1)c1ccc(cc1)[Cl] | C1COCCC1CNc1ccc(cc1[N+]([O-])=O)S(NC(c1ccc(cc1Oc1cc2cc[nH]c2nc1)N1CCN(CC1)Cc1ccc(cc1c1ccc(cc1)[Cl])C(F)(F)F)=O)(=O)=O |
| InChi | InChI=1S/C47H54ClN7O7S/c1-47(2)18-16-34(41(27-47)32-6-8-35(48)9-7-32)30-53-20-22-54(23-21-53)36-10-14-40(44(25-36)62-38-24-33-17-19-49-45(33)51-29-38)46(56)52-63(59,60)39-13-15-42(43(26-39)55(57)58)50-28-31-4-11-37(61-3)12-5-31/h6-10,13-15,17,19,24-26,29,31,37,50H,4-5,11-12,16,18,20-23,27-28,30H2,1-3H3,(H,49,51)(H,52,56)/t31-,37- | InChI=1S/C44H41ClF3N7O7S/c45-33-5-2-29(3-6-33)38-22-32(44(46,47)48)4-1-31(38)27-53-15-17-54(18-16-53)34-7-9-37(41(23-34)62-35-21-30-11-14-49-42(30)51-26-35)43(56)52-63(59,60)36-8-10-39(40(24-36)55(57)58)50-25-28-12-19-61-20-13-28/h1-11,14,21-24,26,28,50H,12-13,15-20,25,27H2,(H,49,51)(H,52,56) |
| InChi key | CSBKUBOVPUXFLO-MAVVKCOWSA-N | MIVWTBCJCNWAEJ-UHFFFAOYSA-N |
| Molecular formular | C47H54ClN7O7S | C44H41ClF3N7O7S |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 15 | 15 |
| Number of hydrogen bond acceptors | 14 | 14 |
| Number of hydrogen bond donors | 3 | 3 |