Name: INCB 3284 dimesylate
Rating: 5 (10 reviews)

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HIT ID:HIT212671503
Cas No:887401-93-6
常用名:INCB 3284 dimesylate
IUPAC:N-[(3R)-1-[(1r,4r)-4-hydroxy-4-(6-methoxypyridin-3-yl)cyclohexyl]pyrrolidin-3-yl]-2-{[3-(trifluoromethyl)phenyl]formamido}acetamide; bis(methanesulfonic acid)
IUPAC:N-[(3R)-1-[(1r,4r)-4-hydroxy-4-(6-methoxypyridin-3-yl)cyclohexyl]pyrrolidin-3-yl]-2-{[3-(trifluoromethyl)phenyl]formamido}acetamide; bis(methanesulfonic acid)
InChI key:PNPNUHKICDECDH-FBLZNNLISA-N

分子式:C28H39F3N4O10S2
分子量:712.75
氢键供体数 (HBD):3
氢键受体数 (HBA):6
LogP:2.0668814
SMILES:CS(O)(=O)=O.CS(O)(=O)=O.COc1ccc(cn1)[C@]1(O)CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F |wU:28.30,22.24,18.16,wD:18.17,(18.32,-1.54,;18.32,,;19.86,,;18.32,1.54,;16.78,,;,-8.97,;,-7.43,;1.54,-7.43,;,-5.89,;-1.54,-7.43,;13.04,3.52,;11.54,3.9,;10.47,2.79,;8.98,3.16,;7.91,2.05,;8.33,.57,;9.83,.2,;10.9,1.31,;7.26,-.53,;8.54,-1.4,;6.36,.71,;4.83,.55,;4.2,-.86,;5.11,-2.1,;6.64,-1.94,;2.67,-1.02,;1.9,-2.35,;.39,-2.03,;.23,-.5,;1.64,.13,;-1.1,.27,;-2.44,-.5,;-2.44,-2.04,;-3.77,.27,;-5.1,-.5,;-6.44,.27,;-6.44,1.81,;-7.77,-.5,;-7.77,-2.04,;-9.1,-2.81,;-10.44,-2.04,;-10.44,-.5,;-9.1,.27,;-11.77,.27,;-13.11,1.04,;-11,1.6,;-12.54,-1.06,)|
SMILES:CS(O)(=O)=O.CS(O)(=O)=O.COc1ccc(cn1)[C@]1(O)CC[C@@H](CC1)N1CC[C@H](C1)NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F |wU:28.30,22.24,18.16,wD:18.17,(18.32,-1.54,;18.32,,;19.86,,;18.32,1.54,;16.78,,;,-8.97,;,-7.43,;1.54,-7.43,;,-5.89,;-1.54,-7.43,;13.04,3.52,;11.54,3.9,;10.47,2.79,;8.98,3.16,;7.91,2.05,;8.33,.57,;9.83,.2,;10.9,1.31,;7.26,-.53,;8.54,-1.4,;6.36,.71,;4.83,.55,;4.2,-.86,;5.11,-2.1,;6.64,-1.94,;2.67,-1.02,;1.9,-2.35,;.39,-2.03,;.23,-.5,;1.64,.13,;-1.1,.27,;-2.44,-.5,;-2.44,-2.04,;-3.77,.27,;-5.1,-.5,;-6.44,.27,;-6.44,1.81,;-7.77,-.5,;-7.77,-2.04,;-9.1,-2.81,;-10.44,-2.04,;-10.44,-.5,;-9.1,.27,;-11.77,.27,;-13.11,1.04,;-11,1.6,;-12.54,-1.06,)|

INCB 3284 dimesylate is a selective and orally bioavailable human CCR2 antagonist, inhibiting monocyte chemoattractant protein-1 binding to hCCR2 (IC50: 3.7 nM). It can be used in the research of acute liver failure.

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