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

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结构编辑

类似物检索

HIT ID:HIT218849124
Cas No:1434125-52-6
常用名:XIAP BIR2/BIR2-3 inhibitor-3
IUPAC:(8S,11S,14S,17S,29S,32S,35S,38S)-N17,N38-bis(cyclopropanesulfonyl)-10,31-bis[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-14,35-bis[(naphthalen-1-yl)methyl]-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecaazaheptacyclo[38.2.2.2^{19,22}.1^{4,7}.1^{8,11}.1^{25,28}.1^{29,32}]pentaconta-1(42),4(50),5,19,21,25(46),26,40,43,47-decaene-17,38-dicarboxamide
IUPAC:(8S,11S,14S,17S,29S,32S,35S,38S)-N17,N38-bis(cyclopropanesulfonyl)-10,31-bis[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-14,35-bis[(naphthalen-1-yl)methyl]-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecaazaheptacyclo[38.2.2.2^{19,22}.1^{4,7}.1^{8,11}.1^{25,28}.1^{29,32}]pentaconta-1(42),4(50),5,19,21,25(46),26,40,43,47-decaene-17,38-dicarboxamide
InChI key:PPCQNLGHXHFDBC-NNVBWZIESA-N

分子式:C86H106N18O16S2
分子量:1712.02
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1cccc3ccccc13)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(=O)NS(=O)(=O)C2CC2)cc1)C(=O)NS(=O)(=O)C1CC1
SMILES:[H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1cccc3ccccc13)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(=O)NS(=O)(=O)C2CC2)cc1)C(=O)NS(=O)(=O)C1CC1

XIAP BIR2/BIR2-3 Inhibitor-3 functions as a dual inhibitor targeting both BIR2 and BIR2-3 domains, exhibiting potent activity with IC50 values below 1 nM. This compound is utilized in cancer research [1].

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