Name: CNI103
Rating: 5 (10 reviews)

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HIT ID:HIT219250687
Cas No:2366279-86-7
常用名:CNI103
IUPAC:(2S)-N-[(1S)-1-{[(1R)-1-{[(1S)-1-({2-[2-({[(1S)-5-{3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-[(naphthalen-2-yl)methyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]propanamido}-1-carbamoylpentyl]carbamoyl}methoxy)ethoxy]ethyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2,3-dichloropyridin-4-yl)formamido]-3,3-dimethylbutanamido]-3-methylpentanamido]-3-hydroxy-3-methylbutanamido]-3-methylpentanamido]-3-hydroxybutanamido]pentanediamide
IUPAC:(2S)-N-[(1S)-1-{[(1R)-1-{[(1S)-1-({2-[2-({[(1S)-5-{3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-[(naphthalen-2-yl)methyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]propanamido}-1-carbamoylpentyl]carbamoyl}methoxy)ethoxy]ethyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2,3-dichloropyridin-4-yl)formamido]-3,3-dimethylbutanamido]-3-methylpentanamido]-3-hydroxy-3-methylbutanamido]-3-methylpentanamido]-3-hydroxybutanamido]pentanediamide
InChI key:IWGFDOOSAUNWIB-RDJOYEBKSA-N

分子式:C116H180Cl2N36O26
分子量:2565.84
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccnc(Cl)c1Cl)C(C)(C)C)[C@@H](C)CC)C(C)(C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CC[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(N)=O
SMILES:CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccnc(Cl)c1Cl)C(C)(C)C)[C@@H](C)CC)C(C)(C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CC[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(N)=O

CNI103 是一种高效且代谢稳定的钙调磷酸酶细胞通透性肽 (cell-permeable peptide) 抑制剂。它能选择性地阻断钙调神经磷酸酶和 NFATc3 之间的相互作用 (KD=16 nM)，从而抑制体外和体内的 NFATc3 激活。CNI103 可用于研究急性呼吸窘迫综合征 (ARDS) 和其他炎症性疾病。

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