Tesirine | MP-PEG8-VA-PABC-PBD Dimer | CAS 1595275-62-9

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HIT ID:HIT212668031
Cas No:1595275-62-9
常用名:Tesirine
别名:MP-PEG8-VA-PABC-PBD Dimer
IUPAC:{4-[(2S)-2-[(2S)-2-{1-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-amido}-3-methylbutanamido]propanamido]phenyl}methyl (7S,8S)-8-hydroxy-13-methoxy-12-[(5-{[(7S)-13-methoxy-5-methyl-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),4,8,10,12-pentaen-12-yl]oxy}pentyl)oxy]-5-methyl-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),4,10,12-tetraene-9-carboxylate
IUPAC:{4-[(2S)-2-[(2S)-2-{1-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-amido}-3-methylbutanamido]propanamido]phenyl}methyl (7S,8S)-8-hydroxy-13-methoxy-12-[(5-{[(7S)-13-methoxy-5-methyl-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),4,8,10,12-pentaen-12-yl]oxy}pentyl)oxy]-5-methyl-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),4,10,12-tetraene-9-carboxylate
InChI key:HKGATZAPXCCEJR-OWRSNIELSA-N

分子式:C75H101N9O23
分子量:1496.673
氢键供体数 (HBD):5
氢键受体数 (HBA):24
LogP:2.108036
SMILES:[H][C@@]12CC(C)=CN1C(=O)c1cc(OC)c(OCCCCCOc3cc4N([C@@H](O)[C@]5([H])CC(C)=CN5C(=O)c4cc3OC)C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN4C(=O)C=CC4=O)C(C)C)cc3)cc1N=C2 |c:4,33,100,114|
SMILES:[H][C@@]12CC(C)=CN1C(=O)c1cc(OC)c(OCCCCCOc3cc4N([C@@H](O)[C@]5([H])CC(C)=CN5C(=O)c4cc3OC)C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN4C(=O)C=CC4=O)C(C)C)cc3)cc1N=C2 |c:4,33,100,114|

MP-PEG8-VA-PABC-PBD Dimer is a drug-linker conjugates for ADC which is used in the treatment of several cancers. PBD Dimer is a DNA alkylating which inhibits DNA replication[1].

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