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  3. HIT218848069
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HIT218848069
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HIT218848069
  • HIT ID:HIT218848069
  • Cas No:2416664-25-8
  • 常用名:FZD7 antagonist 1
  • IUPAC:(4S)-4-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-{[(2R)-2-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-[(2S)-2-[(2S)-2-[(2S)-4-carboxy-2-[(2S)-2-[(2S)-3-carboxy-2-[(2S)-3-carboxy-2-[(2S,3R)-2-acetamido-3-hydroxybutanamido]propanamido]propanamido]-4-methylpentanamido]butanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]ethyl]disulfanyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(2S)-2-[(2S)-3-carboxy-2-[(2S)-3-carboxy-2-[(2S,3R)-2-acetamido-3-hydroxybutanamido]propanamido]propanamido]-4-methylpentanamido]butanoic acid
    IUPAC:(4S)-4-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-{[(2R)-2-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-[(2S)-2-[(2S)-2-[(2S)-4-carboxy-2-[(2S)-2-[(2S)-3-carboxy-2-[(2S)-3-carboxy-2-[(2S,3R)-2-acetamido-3-hydroxybutanamido]propanamido]propanamido]-4-methylpentanamido]butanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]ethyl]disulfanyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-4-[(2S)-2-[(2S)-3-carboxy-2-[(2S)-3-carboxy-2-[(2S,3R)-2-acetamido-3-hydroxybutanamido]propanamido]propanamido]-4-methylpentanamido]butanoic acid
  • InChI key:YLYJVGXDVMNHOS-QBBXOKEKSA-N
  • 分子式:C142H202N32O42S4
  • 分子量:3157.6
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
    SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
  • FZD7 antagonist 1 (peptide 34), a dFz7-21 analogue, inhibits wnt3a with an IC50 of 9.2 nM and blocks TcdB−FZD interaction by targeting FZD receptors [1].
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  • 供应商
    TargetMolSC
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