Name: Pasireotide L-aspartate salt
Rating: 5 (10 reviews)

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HIT ID:HIT212666417
Cas No:396091-77-3
常用名:Pasireotide L-aspartate salt
别名:帕瑞肽天门冬氨酸盐, SOM230 L-aspartate
IUPAC:(2S)-2-aminobutanedioic acid; (3S,6R,9S,12S,15S,19R,20aS)-9-(4-aminobutyl)-15-benzyl-12-{[4-(benzyloxy)phenyl]methyl}-6-[(1H-indol-3-yl)methyl]-1,4,7,10,13,16-hexaoxo-3-phenyl-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-19-yl N-(2-aminoethyl)carbamate
IUPAC:(2S)-2-aminobutanedioic acid; (3S,6R,9S,12S,15S,19R,20aS)-9-(4-aminobutyl)-15-benzyl-12-{[4-(benzyloxy)phenyl]methyl}-6-[(1H-indol-3-yl)methyl]-1,4,7,10,13,16-hexaoxo-3-phenyl-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-19-yl N-(2-aminoethyl)carbamate
InChI key:XOMKXFJQWURETI-XZRPHVMWSA-N

分子式:C62H73N11O13
分子量:1180.33
氢键供体数 (HBD):9
氢键受体数 (HBA):10
LogP:2.6765633
SMILES:N[C@@H](CC(O)=O)C(O)=O.NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)OC(=O)NCCN)c1ccccc1
SMILES:N[C@@H](CC(O)=O)C(O)=O.NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)OC(=O)NCCN)c1ccccc1

Pasireotide L-aspartate salt is a stable cyclohexapeptide somatostatin mimic that exhibits unique high-affinity binding to human somatostatin receptors (subtypes sst1/2/3/4/5, pKi=8.2/9.0/9.1/<7.0/9.9 respectively).

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