Name: MK-5108
Rating: 5 (10 reviews)

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HIT ID:HIT212000374
Cas No:1010085-13-8
常用名:MK-5108
别名:VX-689, MK5108
IUPAC:(1r,4r)-4-(3-chloro-2-fluorophenoxy)-1-({6-[(1,3-thiazol-2-yl)amino]pyridin-2-yl}methyl)cyclohexane-1-carboxylic acid
IUPAC:(1r,4r)-4-(3-chloro-2-fluorophenoxy)-1-({6-[(1,3-thiazol-2-yl)amino]pyridin-2-yl}methyl)cyclohexane-1-carboxylic acid
InChI key:LCVIRAZGMYMNNT-VVONHTQRSA-N

分子式:C22H21ClFN3O3S
分子量:461.94
氢键供体数 (HBD):2
氢键受体数 (HBA):6
LogP:5.0408754
SMILES:OC(=O)[C@@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](CC1)Oc1cccc(Cl)c1F |wU:3.2,wD:19.24,3.3,(-2.85,-3.91,;-1.33,-3.64,;-.34,-4.82,;-.8,-2.19,;.53,-2.96,;1.86,-2.19,;1.86,-.65,;3.2,.12,;4.53,-.65,;4.53,-2.19,;5.87,-2.96,;5.87,-4.5,;7.11,-5.41,;6.64,-6.87,;5.1,-6.87,;4.62,-5.41,;3.2,-2.96,;-2.32,-1.92,;-2.85,-.48,;-1.86,.7,;-.34,.44,;.19,-1.01,;-2.38,2.15,;-3.9,2.42,;-4.89,1.24,;-6.41,1.51,;-6.93,2.95,;-5.94,4.13,;-6.47,5.58,;-4.43,3.86,;-3.44,5.04,)|
SMILES:OC(=O)[C@@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](CC1)Oc1cccc(Cl)c1F |wU:3.2,wD:19.24,3.3,(-2.85,-3.91,;-1.33,-3.64,;-.34,-4.82,;-.8,-2.19,;.53,-2.96,;1.86,-2.19,;1.86,-.65,;3.2,.12,;4.53,-.65,;4.53,-2.19,;5.87,-2.96,;5.87,-4.5,;7.11,-5.41,;6.64,-6.87,;5.1,-6.87,;4.62,-5.41,;3.2,-2.96,;-2.32,-1.92,;-2.85,-.48,;-1.86,.7,;-.34,.44,;.19,-1.01,;-2.38,2.15,;-3.9,2.42,;-4.89,1.24,;-6.41,1.51,;-6.93,2.95,;-5.94,4.13,;-6.47,5.58,;-4.43,3.86,;-3.44,5.04,)|

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