Name: DM3
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT213841045
Cas No:796073-54-6
常用名:DM3
别名:Maytansinoid DM3
IUPAC:(1S,2R,3S,5S,6S,16Z,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18-pentaen-6-yl (2S)-2-(N-methyl-4-sulfanylpentanamido)propanoate
IUPAC:(1S,2R,3S,5S,6S,16Z,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10,12,14(26),16,18-pentaen-6-yl (2S)-2-(N-methyl-4-sulfanylpentanamido)propanoate
InChI key:LJFFDOBFKICLHN-RIPWIZIKSA-N

分子式:C37H52ClN3O10S
分子量:766.34
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12C[C@@](O)(NC(=O)O1)[C@]([H])(OC)\C=C\C=C(C)/Cc1cc(OC)c(Cl)c(c1)N(C)C(=O)C[C@]([H])(OC(=O)[C@H](C)N(C)C(=O)CCC(C)S)[C@]1(C)O[C@H]1[C@@H]2C |t:14,16|
SMILES:[H][C@@]12C[C@@](O)(NC(=O)O1)[C@]([H])(OC)\C=C\C=C(C)/Cc1cc(OC)c(Cl)c(c1)N(C)C(=O)C[C@]([H])(OC(=O)[C@H](C)N(C)C(=O)CCC(C)S)[C@]1(C)O[C@H]1[C@@H]2C |t:14,16|

DM3 (Maytansinoid DM3) is a maytansine mimic with disulfide or thiol groups, acting as a tubulin inhibitor and serving as the cytotoxic component in antibody-drug conjugates (ADCs).

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