Mal((3S,3aR,6S,6aR)-Hexahydrofuro[3,2-b]furan-3,6-diamine-PEG12)-β-Glu-PAB-Exatecan | CAS 3059991-66-8

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HIT ID:HIT219600868
Cas No:3059991-66-8
常用名:Mal((3S,3aR,6S,6aR)-Hexahydrofuro[3,2-b]furan-3,6-diamine-PEG12)-β-Glu-PAB-Exatecan
常用名:Mal((3S,3aR,6S,6aR)-Hexahydrofuro[3,2-b]furan-3,6-diamine-PEG12)-β-Glu-PAB-Exatecan
IUPAC:(2S,3S,4S,5R,6S)-6-[2-({3-[(2S)-5-{[(3S,3aR,6S,6aR)-6-(2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxaoctatriacontan-38-amido)-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl}-2-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]pentanamido]propanamido}methyl)-4-[({[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl}oxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC:(2S,3S,4S,5R,6S)-6-[2-({3-[(2S)-5-{[(3S,3aR,6S,6aR)-6-(2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxaoctatriacontan-38-amido)-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl}-2-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]pentanamido]propanamido}methyl)-4-[({[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl}oxy)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI key:IMYGGEMHSYLSNT-QJNMLMTCSA-N

分子式:C87H118FN9O34
分子量:1852.928
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12OC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)[C@@]1([H])OC[C@@H]2NC(=O)CCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCC(=O)NCc1cc(COC(=O)N[C@H]2CCc3c(C)c(F)cc4nc-5c(Cn6c-5cc5c(COC(=O)[C@]5(O)CC)c6=O)c2c34)ccc1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
SMILES:[H][C@]12OC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)[C@@]1([H])OC[C@@H]2NC(=O)CCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCC(=O)NCc1cc(COC(=O)N[C@H]2CCc3c(C)c(F)cc4nc-5c(Cn6c-5cc5c(COC(=O)[C@]5(O)CC)c6=O)c2c34)ccc1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

Mal((3S,3aR,6S,6aR)-Hexahydrofuro[3,2-b]furan-3,6-diamine-PEG12)-β-Glu-PAB-Exatecan (LP1) 是一种用于ADC（抗体偶联药物）的药物-连接体偶联物。它由DNA拓扑异构酶 I 的强效抑制剂Exatecan和连接子Mal((3S,3aR,6S,6aR)-Hexahydrofuro[3,2-b]furan-3,6-diamine-PEG12)-β-Glu-PAB构成，用于制备抗体偶联物AZD0516。

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