Name: IL-23 cyclic peptide inhibitor 105
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT220773536
Cas No:
常用名:IL-23 cyclic peptide inhibitor 105
常用名:IL-23 cyclic peptide inhibitor 105
IUPAC:(4S)-4-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(dimethylcarbamoyl)methyl](methyl)carbamoyl}-2-(pyridin-3-yl)ethyl]carbamoyl}ethyl]carbamoyl}-4-({4-[(2S)-2-[(2S)-3-{4-[2-(dimethylamino)ethoxy]phenyl}-2-{[(4R,7S,10S,13S,16S,19R)-16-[(dimethylcarbamoyl)methyl]-13-[(1R)-1-hydroxyethyl]-3,3,20,20-tetramethyl-10-[(7-methyl-1H-indol-3-yl)methyl]-7-[4-(N-methylacetamido)butyl]-6,9,12,15,18-pentaoxo-19-(2,2,2-trifluoroacetamido)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}propanamido]-3-(naphthalen-2-yl)propanamido]oxan-4-yl}formamido)butanoic acid
IUPAC:(4S)-4-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(dimethylcarbamoyl)methyl](methyl)carbamoyl}-2-(pyridin-3-yl)ethyl]carbamoyl}ethyl]carbamoyl}-4-({4-[(2S)-2-[(2S)-3-{4-[2-(dimethylamino)ethoxy]phenyl}-2-{[(4R,7S,10S,13S,16S,19R)-16-[(dimethylcarbamoyl)methyl]-13-[(1R)-1-hydroxyethyl]-3,3,20,20-tetramethyl-10-[(7-methyl-1H-indol-3-yl)methyl]-7-[4-(N-methylacetamido)butyl]-6,9,12,15,18-pentaoxo-19-(2,2,2-trifluoroacetamido)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}propanamido]-3-(naphthalen-2-yl)propanamido]oxan-4-yl}formamido)butanoic acid
InChI key:InChIKey=SSTXRDWZVNRLFA-BUSRTQCPSA-N

分子式:C97H131F3N20O22S2
分子量:2050.35
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]1(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)SSC(C)(C)[C@H](NC(=O)[C@H](CCCCN(C)C(C)=O)NC(=O)[C@H](Cc2c[nH]c3c(C)cccc23)NC1=O)C(=O)N[C@@H](Cc1ccc(OCCN(C)C)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC1(CCOCC1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cccnc1)C(=O)N(C)CC(=O)N(C)C)[C@@H](C)O
SMILES:[H][C@]1(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)SSC(C)(C)[C@H](NC(=O)[C@H](CCCCN(C)C(C)=O)NC(=O)[C@H](Cc2c[nH]c3c(C)cccc23)NC1=O)C(=O)N[C@@H](Cc1ccc(OCCN(C)C)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC1(CCOCC1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cccnc1)C(=O)N(C)CC(=O)N(C)C)[C@@H](C)O

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