YA3
Summary
| Name: | 2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-((1-(4-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamido)butyl)-1H-1,2,3-triazol-4-yl)methyl)acetamide |
| Formula: | C41 H41 Cl N12 O6 S |
| Formal charge: | 0 |
| Formula weight: | 865.359 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-{4-[({[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetyl}amino)methyl]-1H-1,2,3-triazol-1-yl}butyl)-N~2~-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]glycinamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[[1-[4-[2-[[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]amino]ethanoylamino]butyl]-1,2,3-triazol-4-yl]methyl]-2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc8c(C)c7C(c1ccc(Cl)cc1)=NC(CC(=O)NCc5cn(CCCCNC(CNc2cccc3c2C(N(C3=O)C4C(NC(CC4)=O)=O)=O)=O)nn5)c6nnc(n6c7s8)C |
| InChI | InChI | 1.03 | InChI=1S/C41H41ClN12O6S/c1-21-22(2)61-41-34(21)36(24-9-11-25(42)12-10-24)46-29(37-50-48-23(3)53(37)41)17-32(56)45-18-26-20-52(51-49-26)16-5-4-15-43-33(57)19-44-28-8-6-7-27-35(28)40(60)54(39(27)59)30-13-14-31(55)47-38(30)58/h6-12,20,29-30,44H,4-5,13-19H2,1-3H3,(H,43,57)(H,45,56)(H,47,55,58)/t29-,30?/m0/s1 |
| InChIKey | InChI | 1.03 | RXKCXGDDGPGXLS-UFXYQILXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4cn(CCCCNC(=O)CNc5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56)nn4)N=C(c8ccc(Cl)cc8)c2c1C |
| SMILES | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[CH](CC(=O)NCc4cn(CCCCNC(=O)CNc5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56)nn4)N=C(c8ccc(Cl)cc8)c2c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCc4cn(nn4)CCCCNC(=O)CNc5cccc6c5C(=O)N(C6=O)C7CCC(=O)NC7=O)c8ccc(cc8)Cl)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCc4cn(nn4)CCCCNC(=O)CNc5cccc6c5C(=O)N(C6=O)C7CCC(=O)NC7=O)c8ccc(cc8)Cl)C |
