PROTACs、分子胶和其他降解剂 - 配体家族 - 小分子和化合物库

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5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]-N-[(3S,5S)-5-[(2,6-difluorophenyl)carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]pyrazine-2-ca
Compound CID : 134496515

SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)Nc1c(F)cccc1F)NC(=O)c1cnc(cn1)N1CCN(CCCOc2cc3ncnc(Nc4n[nH]c(C)c4C)c3cc2S(=O)(=O)C(C)(C)C)CC1)C(C)(C)C

InChIKey: CHNBEZLJAQUZEX-LFRONEFISA-N

InChI: InChI=1S/C50H66F2N14O7S/c1-28-29(2)62-63-43(28)61-44-32-22-39(74(71,72)50(7,8)9)38(23-35(32)56-27-57-44)73-20-12-15-64-16-18-65(19-17-64)40-25-54-36(24-55-40)46(68)58-31-21-37(47(69)59-41-33(51)13-11-14-34(41)52)66(26-31)48(70)42(49(4,5)6)60-45(67)30(3)53-10/h11,13-14,22-25,27,30-31,37,42,53H,12,15-21,26H2,1-10H3,(H,58,68)(H,59,69)(H,60,67)(H2,56,57,61,62,63)/t30-,31-,37-,42+/m0/s1
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MS40
Compound CID : 153380106

IUPAC Name: N-[5-[3-[[4-[2-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

SMILES: CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)c1cc(CN2CCN(CCNC(=O)CCCCCCCNc3c4C(=O)N(C5CCC(=O)NC5=O)C(=O)c4ccc3)CC2)ccc1

InChIKey: STBAQMSNPQNEBZ-UHFFFAOYSA-N

InChI: InChI=1S/C52H61F3N10O7/c1-61-21-27-64(28-22-61)42-15-14-36(30-41(42)59-48(69)38-32-58-46(68)31-39(38)52(53,54)55)35-10-7-9-34(29-35)33-63-25-23-62(24-26-63)20-19-57-44(66)13-5-3-2-4-6-18-56-40-12-8-11-37-47(40)51(72)65(50(37)71)43-16-17-45(67)60-49(43)70/h7-12,14-15,29-32,43,56H,2-6,13,16-28,33H2,1H3,(H,57,66)(H,58,68)(H,59,69)(H,60,67,70)
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