Mal-C6-α-Amanitin | CAS 1578249-76-9

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HIT ID:HIT212667928
Cas No:1578249-76-9
常用名:Mal-C6-α-Amanitin
IUPAC:N-(6-{[(1R,4R,8R,10S,13R,16S,34S)-34-[(2S)-butan-2-yl]-4-(carbamoylmethyl)-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0^{6,10}.0^{18,26}.0^{19,24}]nonatriaconta-18(26),19,21,23-tetraen-22-yl]oxy}hexyl)-6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamide
IUPAC:N-(6-{[(1R,4R,8R,10S,13R,16S,34S)-34-[(2S)-butan-2-yl]-4-(carbamoylmethyl)-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0^{6,10}.0^{18,26}.0^{19,24}]nonatriaconta-18(26),19,21,23-tetraen-22-yl]oxy}hexyl)-6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamide
InChI key:AZOYRQMJVHMVBB-HSXFGRQBSA-N

分子式:C55H78N12O17S
分子量:1211.36
氢键供体数 (HBD):13
氢键受体数 (HBA):17
LogP:-6.3231497
SMILES:[H][C@@]12C[C@@H](O)CN1C(=O)[C@]([H])(CC(N)=O)NC(=O)[C@]1([H])CS(=O)c3[nH]c4cc(OCCCCCCNC(=O)CCCCCN5C(=O)C=CC5=O)ccc4c3C[C@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@@H](C)[C@@H](O)CO)C(=O)NCC(=O)N[C@@]([H])([C@@H](C)CC)C(=O)NCC(=O)N1 |c:47|
SMILES:[H][C@@]12C[C@@H](O)CN1C(=O)[C@]([H])(CC(N)=O)NC(=O)[C@]1([H])CS(=O)c3[nH]c4cc(OCCCCCCNC(=O)CCCCCN5C(=O)C=CC5=O)ccc4c3C[C@]([H])(NC(=O)[C@@]([H])(NC2=O)[C@@H](C)[C@@H](O)CO)C(=O)NCC(=O)N[C@@]([H])([C@@H](C)CC)C(=O)NCC(=O)N1 |c:47|

Mal-C6-α-Amanitin is a drug-linker conjugate for ADC with potent antitumor activity by using α-Amanitin (an RNA polymerase II inhibitor), linked via the ADC linker Mal-C6.

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