Name: Hsp90-Cdc37-IN-1
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212671423
Cas No:2227303-22-0
常用名:Hsp90-Cdc37-IN-1
IUPAC:ethyl (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-({3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]propanoyl}oxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate
IUPAC:ethyl (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-({3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]propanoyl}oxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate
InChI key:ZFBDNLXDWSUBHR-RTIJATDVSA-N

分子式:C43H57FN2O6S
分子量:749
氢键供体数 (HBD):1
氢键受体数 (HBA):5
LogP:9.201498
SMILES:[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)CCC(=O)Nc4nc5ccc(F)cc5s4)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OCC |t:15|
SMILES:[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)CCC(=O)Nc4nc5ccc(F)cc5s4)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OCC |t:15|

Hsp90-Cdc37-IN-1 is an Hsp90-Cdc37 interaction disruptor (IC50: 140 nM) that inhibit cell migration and reverse drug resistance.

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