X6M
Summary
| Name: | N-(6-fluoro-3'-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carbonyl]amino}-4'-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-carbonyl)glycyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide |
| Synonyms: | Protac MS67 |
| Formula: | C52 H59 F4 N9 O7 S |
| Formal charge: | 0 |
| Formula weight: | 1030.14 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(6-fluoro-3'-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carbonyl]amino}-4'-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-carbonyl)glycyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[5-[5-[[2-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoyl]-2-fluoranyl-phenyl]-2-[(3~{S},5~{R})-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxidanylidene-4-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1(C(C)CN(CC1C)c2ccc(cc2NC(C3=CNC(=O)C=C3C(F)(F)F)=O)c4c(ccc(c4)C(NCC(NC(C(=O)N7C(C(NC(C)c5ccc(cc5)c6scnc6C)=O)CC(O)C7)C(C)(C)C)=O)=O)F)C |
| InChI | InChI | 1.03 | InChI=1S/C52H59F4N9O7S/c1-27-23-64(24-28(2)63(27)8)41-16-14-33(18-40(41)61-48(70)37-21-57-43(67)20-38(37)52(54,55)56)36-17-34(13-15-39(36)53)47(69)58-22-44(68)62-46(51(5,6)7)50(72)65-25-35(66)19-42(65)49(71)60-29(3)31-9-11-32(12-10-31)45-30(4)59-26-73-45/h9-18,20-21,26-29,35,42,46,66H,19,22-25H2,1-8H3,(H,57,67)(H,58,69)(H,60,71)(H,61,70)(H,62,68)/t27-,28+,29-,35+,42-,46+/m0/s1 |
| InChIKey | InChI | 1.03 | HBHSDSLZXDASLT-FLKKWHKHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CN(C[C@H](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c6ccc(cc6)c7scnc7C)C(C)(C)C |
| SMILES | CACTVS | 3.385 | C[CH]1CN(C[CH](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)N[CH](C)c6ccc(cc6)c7scnc7C)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CNC(=O)c4ccc(c(c4)c5ccc(c(c5)NC(=O)C6=CNC(=O)C=C6C(F)(F)F)N7C[C@H](N([C@H](C7)C)C)C)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CNC(=O)c4ccc(c(c4)c5ccc(c(c5)NC(=O)C6=CNC(=O)C=C6C(F)(F)F)N7CC(N(C(C7)C)C)C)F)O |
