Name: BACE-IN-1 acetate
Rating: 5 (10 reviews)

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结构编辑

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HIT ID:HIT213840749
Cas No:2763588-93-6
常用名:BACE-IN-1 acetate
别名:BACE-IN-1 acetate (350228-37-4,Free base)
别名:BACE-IN-1 acetate (350228-37-4,Free base)
IUPAC:(4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(3S,4S)-4-amino-N-[(1S)-1-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]-3-hydroxy-6-methylheptanamido]-3-carbamoyl-1-oxopropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-[(2S,3R)-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]butanoic acid; acetic acid
IUPAC:(4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(3S,4S)-4-amino-N-[(1S)-1-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]-3-hydroxy-6-methylheptanamido]-3-carbamoyl-1-oxopropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-[(2S,3R)-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]butanoic acid; acetic acid
InChI key:SJTNFANPQNQHQW-WVBHLPHTSA-N

分子式:C75H122N16O29
分子量:1711.884
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(O)=O.CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N([C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)C[C@H](O)[C@@H](N)CC(C)C
SMILES:CC(O)=O.CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N([C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)C[C@H](O)[C@@H](N)CC(C)C

BACE-IN-1 acetate (BACE-IN-1 acetate (350228-37-4，Free base)) 已被用作 BACE1 抑制剂测定中的 β 位淀粉样前体蛋白 (APP) 裂解酶-1 (BACE1) 抑制剂。 β-位点淀粉样前体蛋白 (APP) 切割酶-1 (BACE1)是一种天冬氨酸蛋白酶，属于蛋白酶家族，由六个腔内半胱氨酸残基组成。这些残基有助于形成三个分子间二硫键和 N-连接的糖基化位点。

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