hMCH-1R antagonist 1 | CAS 353487-64-6

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HIT ID:HIT220912993
Cas No:353487-64-6
常用名:hMCH-1R antagonist 1
IUPAC:(4R,13S,16S,19S,28S,31R)-31-[(2S)-5-carbamimidamido-2-acetamidopentanamido]-19-(3-carbamimidamidopropyl)-13-[(4-hydroxyphenyl)methyl]-28-[2-(methylsulfanyl)ethyl]-6,12,15,18,21,27,30-heptaoxo-16-(propan-2-yl)-1,2-dithia-5,11,14,17,20,26,29-heptaazacyclodotriacontane-4-carboxamide
IUPAC:(4R,13S,16S,19S,28S,31R)-31-[(2S)-5-carbamimidamido-2-acetamidopentanamido]-19-(3-carbamimidamidopropyl)-13-[(4-hydroxyphenyl)methyl]-28-[2-(methylsulfanyl)ethyl]-6,12,15,18,21,27,30-heptaoxo-16-(propan-2-yl)-1,2-dithia-5,11,14,17,20,26,29-heptaazacyclodotriacontane-4-carboxamide
InChI key:InChIKey=GCICFXMYTKDVNK-ROOPJIIGSA-N

分子式:C49H82N16O11S3
分子量:1167.48
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CSCC[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCCNC1=O)C(C)C)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O
SMILES:CSCC[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)CCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCCNC1=O)C(C)C)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O

hMCH-1R antagonist 1 (Compound 30)为高效且具有选择性的hMCHR1拮抗剂，KB值仅为3.6 nM。它与hMCHR1和hMCHR2的结合能力强，IC50值分别为65 nM与49 nM，主要用于代谢研究领域。

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