Name: PSMA-IN-2
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

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HIT ID:HIT218848795
Cas No:2946600-14-0
常用名:PSMA-IN-2
IUPAC:(2S)-2-({[(1S)-1-carboxy-2-[(2-hydroxy-3,4-dioxocyclobut-1-en-1-yl)amino]ethyl]carbamoyl}amino)-6-(3-{[4-(8-{4-[(2-{[(5S)-5-carboxy-5-({[(1S)-1-carboxy-2-[(2-hydroxy-3,4-dioxocyclobut-1-en-1-yl)amino]ethyl]carbamoyl}amino)pentyl]carbamoyl}ethyl)(methyl)amino]phenyl}-5lambda4,11-dithia-4,6,10,12-tetraazatricyclo[7.3.0.0^{3,7}]dodeca-1(12),2,4,5,7,9-hexaen-2-yl)phenyl](methyl)amino}propanamido)hexanoic acid
IUPAC:(2S)-2-({[(1S)-1-carboxy-2-[(2-hydroxy-3,4-dioxocyclobut-1-en-1-yl)amino]ethyl]carbamoyl}amino)-6-(3-{[4-(8-{4-[(2-{[(5S)-5-carboxy-5-({[(1S)-1-carboxy-2-[(2-hydroxy-3,4-dioxocyclobut-1-en-1-yl)amino]ethyl]carbamoyl}amino)pentyl]carbamoyl}ethyl)(methyl)amino]phenyl}-5lambda4,11-dithia-4,6,10,12-tetraazatricyclo[7.3.0.0^{3,7}]dodeca-1(12),2,4,5,7,9-hexaen-2-yl)phenyl](methyl)amino}propanamido)hexanoic acid
InChI key:SQBTYNFCZAVIEI-YDPTYEFTSA-N

分子式:C54H60N14O18S2
分子量:1257.27
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CN(CCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CNc1c(O)c(=O)c1=O)C(O)=O)C(O)=O)c1ccc(cc1)-c1c2N=S=Nc2c(-c2ccc(cc2)N(C)CCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CNc2c(O)c(=O)c2=O)C(O)=O)C(O)=O)c2nsnc12
SMILES:CN(CCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CNc1c(O)c(=O)c1=O)C(O)=O)C(O)=O)c1ccc(cc1)-c1c2N=S=Nc2c(-c2ccc(cc2)N(C)CCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CNc2c(O)c(=O)c2=O)C(O)=O)C(O)=O)c2nsnc12

PSMA-IN-2 是 PSMA 的抑制剂，其 Ki 值为 1.07 nM。PSMA-IN-2 显示出良好的 in vivo 近红外成像 (λEM = 1088 nm, λex = 808 nm)，可用于 PSMA 阳性肿瘤小鼠的近红外 II 成像引导的肿瘤切除手术。

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