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  3. HIT214315292
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HIT214315292
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HIT214315292
  • HIT ID:HIT214315292
  • Cas No:1659305-78-8
  • 常用名:YAP-TEAD-IN-1
  • IUPAC:(4S)-4-{[(2S)-1-[(2S)-1-[(2S)-2-{[(3S,6S,9S,12R,18S,21S,24S,27S,30S,35aS)-27-(4-aminobutyl)-9-benzyl-30-butyl-24-(3-carbamimidamidopropyl)-18-[(2S)-3-(3-chlorophenyl)-2-{[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]formamido}propanamido]-6-(hydroxymethyl)-3-methyl-21-(2-methylpropyl)-1,4,7,10,19,22,25,28,31-nonaoxo-dotriacontahydro-1H-pyrrolo[2,1-p]1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclotritriacontan-12-yl]formamido}-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoic acid
    IUPAC:(4S)-4-{[(2S)-1-[(2S)-1-[(2S)-2-{[(3S,6S,9S,12R,18S,21S,24S,27S,30S,35aS)-27-(4-aminobutyl)-9-benzyl-30-butyl-24-(3-carbamimidamidopropyl)-18-[(2S)-3-(3-chlorophenyl)-2-{[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]formamido}propanamido]-6-(hydroxymethyl)-3-methyl-21-(2-methylpropyl)-1,4,7,10,19,22,25,28,31-nonaoxo-dotriacontahydro-1H-pyrrolo[2,1-p]1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclotritriacontan-12-yl]formamido}-6-aminohexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoic acid
  • InChI key:QRAZSFFSGBFSLJ-GUOWWYSESA-N
  • 分子式:C93H144ClN23O21S2
  • 分子量:2019.89
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:[H][C@@]12CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC2=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(N)=O)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(C)=O)C(C)C
    SMILES:[H][C@@]12CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC2=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(N)=O)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(C)=O)C(C)C
  • YAP-TEAD-IN-1 is a competitive inhibitor of YAP–TEAD interaction (IC50: 25 nM) and exhibits higher binding affinity to TEAD1 (Kd: 15 nM) compared to YAP (50-171) (Kd: 40 nM).
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