Name: APL-1092
Rating: 5 (10 reviews)

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结构编辑

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HIT ID:HIT219136870
Cas No:2921735-91-1
常用名:APL-1092
别名:Mal-Exo-EEVC-Exatecan
IUPAC:(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-4-(carbamoylamino)-1-{[4-({[5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentyl]carbamoyl}({[(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)phenyl]carbamoyl}butyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-acetamidobutanoic acid
IUPAC:(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-4-(carbamoylamino)-1-{[4-({[5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentyl]carbamoyl}({[(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)phenyl]carbamoyl}butyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-acetamidobutanoic acid
InChI key:RNOMIXKVFJKKIV-UBDQZUTGSA-N

分子式:C65H77FN12O19
分子量:1349.394
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CC[C@H](NC(=O)OC(C(=O)NCCCCCN6C(=O)C=CC6=O)c6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)cc6)c(c3Cn1c2=O)c45
SMILES:CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CC[C@H](NC(=O)OC(C(=O)NCCCCCN6C(=O)C=CC6=O)c6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)cc6)c(c3Cn1c2=O)c45

APL-1092 (Mal-Exo-EEVC-Exatecan) 作为一种药物-Linker 偶联物，主要应用于 ADC 合成，其结构由 Exatecan (ADC payload) 和 linker 组成。

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