Name: Hemokinin 1 (mouse) acetate(208041-90-1 free base)
Rating: 5 (10 reviews)

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HIT ID:HIT212661688
Cas No:
常用名:Hemokinin 1 (mouse) acetate(208041-90-1 free base)
常用名:Hemokinin 1 (mouse) acetate(208041-90-1 free base)
IUPAC:(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-3-hydroxypropanamido]-5-[(diaminomethylidene)amino]pentanamido]-3-hydroxybutanamido]-5-[(diaminomethylidene)amino]pentanamido]-N-[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl]pentanediamide; acetic acid
IUPAC:(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-3-hydroxypropanamido]-5-[(diaminomethylidene)amino]pentanamido]-3-hydroxybutanamido]-5-[(diaminomethylidene)amino]pentanamido]-N-[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl]pentanediamide; acetic acid
InChI key:XTGHOMFSCBNOIE-IXIJGXLCSA-N

分子式:C63H104N22O17S
分子量:1473.72
氢键供体数 (HBD):22
氢键受体数 (HBA):25
LogP:-8.9628725
SMILES:[#6]-[#6](-[#8])=O.[#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6@@H](-[#6])-[#8])-[#6](-[#7])=O
SMILES:[#6]-[#6](-[#8])=O.[#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6@@H](-[#6])-[#8])-[#6](-[#7])=O

Hemokinin 1 (mouse) acetate(208041-90-1 free base) 是一种选择性兴奋剂 1 受体激动剂，对人 NK1 受体的 Ki 值为 0.175 nM，对人 NK2 受体的 Ki 值为 560 nM。

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