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  3. HIT219200968
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HIT219200968
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HIT219200968
  • HIT ID:HIT219200968
  • Cas No:2853605-24-8
  • 常用名:cMCoFx1
  • IUPAC:2-[(1R,7S,10S,13S,19S,22S,25R,28S,31S,34S,37S,40S,43R,49S,55S,58R,61S,64R,67S,70S,73S,76S,79S,82R,88S,94S,97S,106S)-79-benzyl-13,61,106-tris[(2S)-butan-2-yl]-10,19,28,31,67,76-hexakis(3-carbamimidamidopropyl)-34,97-bis(carboxymethyl)-73-[(1R)-1-hydroxyethyl]-37,88-bis(hydroxymethyl)-94-[(4-hydroxyphenyl)methyl]-55,70-dimethyl-22-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98,101,104,107-tetratriacontaoxo-110,111,114,115,118,119-hexathia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99,102,105,108-tetratriacontaazahexacyclo[56.50.4.4^{25,64}.4^{43,82}.0^{3,7}.0^{45,49}]120n-40-yl]acetic acid
    IUPAC:2-[(1R,7S,10S,13S,19S,22S,25R,28S,31S,34S,37S,40S,43R,49S,55S,58R,61S,64R,67S,70S,73S,76S,79S,82R,88S,94S,97S,106S)-79-benzyl-13,61,106-tris[(2S)-butan-2-yl]-10,19,28,31,67,76-hexakis(3-carbamimidamidopropyl)-34,97-bis(carboxymethyl)-73-[(1R)-1-hydroxyethyl]-37,88-bis(hydroxymethyl)-94-[(4-hydroxyphenyl)methyl]-55,70-dimethyl-22-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98,101,104,107-tetratriacontaoxo-110,111,114,115,118,119-hexathia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99,102,105,108-tetratriacontaazahexacyclo[56.50.4.4^{25,64}.4^{43,82}.0^{3,7}.0^{45,49}]120n-40-yl]acetic acid
  • InChI key:RIJWOHFMKCDBCT-BAJQEGPHSA-N
  • 分子式:C146H232N52O44S6
  • 分子量:3612.14
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:[H][C@@]12CCCN1C(=O)[C@]1([H])CSSC[C@]3([H])NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@]([H])(NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]4([H])CSSC[C@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]5([H])CCCN5C(=O)[C@]([H])(CSSC[C@]([H])(NC(=O)[C@H](C)NC(=O)CNC2=O)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N4)NC(=O)[C@@]([H])(NC(=O)CNC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC3=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1)[C@@H](C)O
    SMILES:[H][C@@]12CCCN1C(=O)[C@]1([H])CSSC[C@]3([H])NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@]([H])(NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]4([H])CSSC[C@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]5([H])CCCN5C(=O)[C@]([H])(CSSC[C@]([H])(NC(=O)[C@H](C)NC(=O)CNC2=O)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N4)NC(=O)[C@@]([H])(NC(=O)CNC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC3=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1)[C@@H](C)O
  • cMCoFx1 是一种高效且选择性的FXIIa环肽抑制剂，对FXIIa表现出高结合亲和力 (KD: 900 pM) 和显著的抑制活性 (Ki: 370 pM)。此化合物能够有效阻止内源性凝血途径，且在血清中具有高稳定性，且无细胞毒性。
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