4MW
Summary
| Name: | 2-[(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]-N-(4-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}butyl)acetamide |
| Synonyms: | DB-2-190 |
| Formula: | C38 H37 Cl N8 O7 S |
| Formal charge: | 0 |
| Formula weight: | 785.268 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(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]-N-(4-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}butyl)acetamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCCCNC(COc1cccc3c1C(N(C2C(NC(CC2)=O)=O)C3=O)=O)=O)CC4N=C(c6c(n5c4nnc5C)sc(c6C)C)c7ccc(cc7)Cl |
| InChI | InChI | 1.03 | InChI=1S/C38H37ClN8O7S/c1-19-20(2)55-38-31(19)33(22-9-11-23(39)12-10-22)42-25(34-45-44-21(3)46(34)38)17-29(49)40-15-4-5-16-41-30(50)18-54-27-8-6-7-24-32(27)37(53)47(36(24)52)26-13-14-28(48)43-35(26)51/h6-12,25-26H,4-5,13-18H2,1-3H3,(H,40,49)(H,41,50)(H,43,48,51)/t25-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | LKEGXJXRNBALBV-UIOOFZCWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCCCNC(=O)COc4cccc5C(=O)N([C@H]6CCC(=O)NC6=O)C(=O)c45)N=C(c7ccc(Cl)cc7)c2c1C |
| SMILES | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCCCNC(=O)COc4cccc5C(=O)N([CH]6CCC(=O)NC6=O)C(=O)c45)N=C(c7ccc(Cl)cc7)c2c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C5=O)[C@H]6CCC(=O)NC6=O)c7ccc(cc7)Cl)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C5=O)C6CCC(=O)NC6=O)c7ccc(cc7)Cl)C |
