Name: Sofigatran
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214322858
Cas No:187602-11-5
常用名:Sofigatran
别名:索非加群, MCC-977
IUPAC:propyl N-[(2S)-3-methyl-1-oxo-3-(propan-2-ylsulfanyl)-1-[(2S)-2-({[(1r,4r)-4-aminocyclohexyl]methyl}carbamoyl)pyrrolidin-1-yl]butan-2-yl]carbamate
IUPAC:propyl N-[(2S)-3-methyl-1-oxo-3-(propan-2-ylsulfanyl)-1-[(2S)-2-({[(1r,4r)-4-aminocyclohexyl]methyl}carbamoyl)pyrrolidin-1-yl]butan-2-yl]carbamate
InChI key:MNMZVSQUWOILCZ-MUGJNUQGSA-N

分子式:C24H44N4O4S
分子量:484.7
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CCCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](N)CC1)C(C)(C)SC(C)C |wU:7.6,22.23,wD:14.15,19.19,(-.23,-16.9,;.54,-15.56,;2.08,-15.56,;2.85,-14.23,;4.39,-14.23,;5.16,-15.56,;5.16,-12.9,;6.7,-12.9,;7.47,-11.56,;6.7,-10.23,;9.01,-11.56,;9.92,-12.81,;11.38,-12.33,;11.38,-10.79,;9.92,-10.32,;9.44,-8.85,;7.94,-8.53,;10.47,-7.71,;10,-6.24,;11.03,-5.1,;12.54,-5.42,;13.57,-4.27,;13.09,-2.81,;14.12,-1.66,;11.58,-2.49,;10.55,-3.63,;7.47,-14.23,;6.14,-15,;8.81,-13.46,;8.24,-15.56,;9.78,-15.56,;10.55,-14.23,;10.55,-16.9,)|
SMILES:CCCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](N)CC1)C(C)(C)SC(C)C |wU:7.6,22.23,wD:14.15,19.19,(-.23,-16.9,;.54,-15.56,;2.08,-15.56,;2.85,-14.23,;4.39,-14.23,;5.16,-15.56,;5.16,-12.9,;6.7,-12.9,;7.47,-11.56,;6.7,-10.23,;9.01,-11.56,;9.92,-12.81,;11.38,-12.33,;11.38,-10.79,;9.92,-10.32,;9.44,-8.85,;7.94,-8.53,;10.47,-7.71,;10,-6.24,;11.03,-5.1,;12.54,-5.42,;13.57,-4.27,;13.09,-2.81,;14.12,-1.66,;11.58,-2.49,;10.55,-3.63,;7.47,-14.23,;6.14,-15,;8.81,-13.46,;8.24,-15.56,;9.78,-15.56,;10.55,-14.23,;10.55,-16.9,)|

Sofigatran (MCC-977) is an orally active inhibitor of factor IIa, also known as thrombin, and functions as an anticoagulant. It is primarily utilized in cardiovascular disease research.

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