Mal-C2-Gly3-EDA-PNU-159682 | CAS 2259318-53-9

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HIT ID:HIT212667926
Cas No:2259318-53-9
常用名:Mal-C2-Gly3-EDA-PNU-159682
IUPAC:3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-({[({[(2-{[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-{[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.0^{2,7}]tridecan-4-yl]oxy}-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]formamido}ethyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}methyl)propanamide
IUPAC:3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-({[({[(2-{[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-{[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.0^{2,7}]tridecan-4-yl]oxy}-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]formamido}ethyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}methyl)propanamide
InChI key:HEFSNPRZMGSIAR-SLEKZCOWSA-N

分子式:C46H53N7O18
分子量:991.961
氢键供体数 (HBD):8
氢键受体数 (HBA):19
LogP:-1.6858327
SMILES:[H][C@]12O[C@]3([H])[C@H](C)O[C@H](C[C@]3([H])N1CCO[C@@H]2OC)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c12)C(=O)NCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCN1C(=O)C=CC1=O |c:77|
SMILES:[H][C@]12O[C@]3([H])[C@H](C)O[C@H](C[C@]3([H])N1CCO[C@@H]2OC)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c12)C(=O)NCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCN1C(=O)C=CC1=O |c:77|

Mal-C2-Gly3-EDA-PNU-159682, a drug-linker conjugate for antibody-drug conjugates (ADC), combines the cleavable ADC linker Mal-C2-Gly3-EDA with the potent ADC cytotoxin PNU-159682.

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