Name: XIAP BIR2/BIR2-3 inhibitor-2
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218849122
Cas No:1609384-83-9
常用名:XIAP BIR2/BIR2-3 inhibitor-2
IUPAC:(8R,12S,15S,18S,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-15,37-bis[(naphthalen-2-yl)methyl]-13,16,35,38-tetraoxo-40-(1H-1,2,3,4-tetrazol-5-yl)-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecaazaheptacyclo[40.2.2.2^{20,23}.1^{4,7}.1^{26,29}.0^{8,12}.0^{30,34}]pentaconta-1(44),4(50),5,20,22,26(47),27,42,45,48-decaene-18-carboxylic acid
IUPAC:(8R,12S,15S,18S,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-15,37-bis[(naphthalen-2-yl)methyl]-13,16,35,38-tetraoxo-40-(1H-1,2,3,4-tetrazol-5-yl)-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecaazaheptacyclo[40.2.2.2^{20,23}.1^{4,7}.1^{26,29}.0^{8,12}.0^{30,34}]pentaconta-1(44),4(50),5,20,22,26(47),27,42,45,48-decaene-18-carboxylic acid
InChI key:CNGSREOQTGGBIC-YZMHPAFASA-N

分子式:C80H96N20O12
分子量:1529.776
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@]3([H])C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)c2nnn[nH]2)cc1)C(O)=O
SMILES:[H][C@@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@]3([H])C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)c2nnn[nH]2)cc1)C(O)=O

XIAPBIR2/BIR2-3 inhibitor-3 是 BIR2 和 BIR2-3 的双重抑制剂，IC50s 小于 1 nM。XIAPBIR2/BIR2-3 inhibitor-2 可用于癌症研究。

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