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  3. HIT218852057
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HIT218852057
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HIT218852057
  • HIT ID:HIT218852057
  • Cas No:194665-85-5
  • 常用名:GaTx2
  • IUPAC:(2S,3S)-2-{[(2S)-1-[(2S)-2-{[(1R,7S,10S,13S,16R,19S,22S,25S,28S,31S,34S,37S,40S,43R,46S,49S,52S,55S,58R,65S,68S,71R,78S,81R)-71-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxypropanamido]-28,40,55-tris(4-aminobutyl)-34-(3-carbamimidamidopropyl)-25-(2-carbamoylethyl)-49-(carbamoylmethyl)-68-(2-carboxyethyl)-10,46,52,65-tetrakis(carboxymethyl)-22-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-13-[(1H-imidazol-5-yl)methyl]-31,37-dimethyl-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,64,67,70,76,79-tricosaoxo-78-(propan-2-yl)-60,61,73,74,83,84-hexathia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,63,66,69,77,80-tricosaazatetracyclo[41.19.13.10^{16,58}.0^{3,7}]pentaoctacontan-81-yl]formamido}-4-carboxybutanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoic acid
    IUPAC:(2S,3S)-2-{[(2S)-1-[(2S)-2-{[(1R,7S,10S,13S,16R,19S,22S,25S,28S,31S,34S,37S,40S,43R,46S,49S,52S,55S,58R,65S,68S,71R,78S,81R)-71-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-hydroxypropanamido]-28,40,55-tris(4-aminobutyl)-34-(3-carbamimidamidopropyl)-25-(2-carbamoylethyl)-49-(carbamoylmethyl)-68-(2-carboxyethyl)-10,46,52,65-tetrakis(carboxymethyl)-22-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-13-[(1H-imidazol-5-yl)methyl]-31,37-dimethyl-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,64,67,70,76,79-tricosaoxo-78-(propan-2-yl)-60,61,73,74,83,84-hexathia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,63,66,69,77,80-tricosaazatetracyclo[41.19.13.10^{16,58}.0^{3,7}]pentaoctacontan-81-yl]formamido}-4-carboxybutanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoic acid
  • InChI key:NDCNPIYRYDSDEM-SZSOCBQFSA-N
  • 分子式:C125H199N39O47S6
  • 分子量:3192.55
  • 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](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CO)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@@H](NC3=O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(O)=O)NC2=O)[C@@H](C)O
    SMILES:[H][C@@]12CCCN1C(=O)[C@]1([H])CSSC[C@]3([H])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CO)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@@H](NC3=O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(O)=O)NC2=O)[C@@H](C)O
  • Very high affinity ClC-2 blocker (apparent KD ~ 50 pM). Slows ClC-2 activation and inhibits slow-gating but does not inhibit open ClC-2 channels. Selective for ClC-2 over other ClC family members (ClC-0, ClC-1, ClC-3 and ClC-4), CFTR, GABAC, CaCC and KV1.2.
市场产品/服务共显示1个结果
  • 供应商
    TargetMolSC
    规格
    货期
    纯度
    -
    ¥ 25,442.00
    1

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