Name: WH244
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218849672
Cas No:
常用名:WH244
IUPAC:(2S,4R)-1-[(2S)-2-(2-{4-[2-(4-{[(1R)-4-(4-chlorophenyl)-1-methyl-3-[(4-{4-[(4-{[(2R)-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzenesulfonyl)carbamoyl]phenyl}piperazin-1-yl)methyl]cyclohex-3-en-1-yl]methyl}piperazin-1-yl)-2-oxoethyl]piperazin-1-yl}acetamido)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
IUPAC:(2S,4R)-1-[(2S)-2-(2-{4-[2-(4-{[(1R)-4-(4-chlorophenyl)-1-methyl-3-[(4-{4-[(4-{[(2R)-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzenesulfonyl)carbamoyl]phenyl}piperazin-1-yl)methyl]cyclohex-3-en-1-yl]methyl}piperazin-1-yl)-2-oxoethyl]piperazin-1-yl}acetamido)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
InChI key:BSXCOLDAQWGIQN-ZNQYNWELSA-N

分子式:C83H105ClF3N13O11S4
分子量:1681.52
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CN(CC[C@H](CSc3ccccc3)Nc3ccc(cc3S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c3ccc(cc3)N3CCN(CC4=C(CC[C@@](C)(CN5CCN(CC5)C(=O)CN5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(cc6)-c6scnc6C)C(C)(C)C)CC5)C4)c4ccc(Cl)cc4)CC3)[C@@]([H])(CO1)C2
SMILES:[H][C@@]12CN(CC[C@H](CSc3ccccc3)Nc3ccc(cc3S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c3ccc(cc3)N3CCN(CC4=C(CC[C@@](C)(CN5CCN(CC5)C(=O)CN5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(cc6)-c6scnc6C)C(C)(C)C)CC5)C4)c4ccc(Cl)cc4)CC3)[C@@]([H])(CO1)C2

WH244 是一种二代BCL-2和BCL-xL双重降解剂 (PROTAC)。其主要功能是选择性降解BCL-2和BCL-xL蛋白 (BCL-xL：DC50=0.6 nM, BCL-2：DC50=7.4 nM)。WH244 通过作用于这些蛋白促进其泛素化并导致蛋白酶体降解，从而恢复细胞凋亡路径。WH244 展现出良好的抗肿瘤活性。

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