Name: TC-PTP-IN-1
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT220773452
Cas No:1187396-28-6
常用名:TC-PTP-IN-1
IUPAC:({4-[(2S)-2-{[(1S)-1-carbamoyl-5-[(4-ethylphenyl)formamido]pentyl]carbamoyl}-2-[(2S)-2-(2-{[(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}acetamido)-3-phenylpropanamido]ethyl]phenyl}difluoromethyl)phosphonic acid
IUPAC:({4-[(2S)-2-{[(1S)-1-carbamoyl-5-[(4-ethylphenyl)formamido]pentyl]carbamoyl}-2-[(2S)-2-(2-{[(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}acetamido)-3-phenylpropanamido]ethyl]phenyl}difluoromethyl)phosphonic acid
InChI key:InChIKey=DZZMIHDOJVEPRL-OCPMFVFQSA-N

分子式:C46H62F2N5O9P
分子量:897.999
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CCc1ccc(cc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(N)=O
SMILES:CCc1ccc(cc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CO[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(N)=O

TC-PTP-IN-1 (compound 8) 是一种高效TC-PTP抑制剂，其IC50值为9.2 nM，对TC-PTP和PTP1B的Ki值分别为4.3 nM和34 nM。它能够提升pSre416的蛋白表达。此外，TC-PTP-IN-1 (compound 3) 也是TP1L的TC-PTP配体。

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