Name: INCB3344 R-isomer
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212057107
Cas No:1285539-85-6
常用名:INCB3344 R-isomer
IUPAC:N-[(3S,4S)-4-ethoxy-1-[(1s,4s)-4-(2H-1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]-2-{[3-(trifluoromethyl)phenyl]formamido}acetamide
IUPAC:N-[(3S,4S)-4-ethoxy-1-[(1s,4s)-4-(2H-1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]-2-{[3-(trifluoromethyl)phenyl]formamido}acetamide
InChI key:MZEOSVPWMSEFPW-LMHHSUHVSA-N

分子式:C29H34F3N3O6
分子量:577.601
氢键供体数 (HBD):3
氢键受体数 (HBA):7
LogP:2.7806408
SMILES:CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@@](O)(CC1)c1ccc2OCOc2c1 |wU:7.8,28.34,wD:25.26,28.30,3.2,(3.2,4.57,;1.82,3.9,;1.71,2.36,;.32,1.69,;-1.04,2.41,;-2.14,1.34,;-1.47,-.04,;.06,.17,;1.13,-.94,;2.62,-.56,;3.05,.92,;3.69,-1.67,;5.19,-1.3,;6.26,-2.41,;5.83,-3.89,;7.75,-2.03,;8.17,-.55,;9.67,-.18,;10.74,-1.29,;10.31,-2.77,;8.82,-3.14,;11.38,-3.88,;12.45,-4.98,;10.28,-4.95,;12.49,-2.81,;-3.66,1.61,;-4.19,3.06,;-5.7,3.32,;-6.69,2.14,;-7.68,3.32,;-6.17,.7,;-4.65,.43,;-8.03,1.37,;-8.03,-.17,;-9.36,-.94,;-10.69,-.17,;-12.16,-.64,;-13.06,.6,;-12.16,1.85,;-10.69,1.37,;-9.36,2.14,)|
SMILES:CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@@](O)(CC1)c1ccc2OCOc2c1 |wU:7.8,28.34,wD:25.26,28.30,3.2,(3.2,4.57,;1.82,3.9,;1.71,2.36,;.32,1.69,;-1.04,2.41,;-2.14,1.34,;-1.47,-.04,;.06,.17,;1.13,-.94,;2.62,-.56,;3.05,.92,;3.69,-1.67,;5.19,-1.3,;6.26,-2.41,;5.83,-3.89,;7.75,-2.03,;8.17,-.55,;9.67,-.18,;10.74,-1.29,;10.31,-2.77,;8.82,-3.14,;11.38,-3.88,;12.45,-4.98,;10.28,-4.95,;12.49,-2.81,;-3.66,1.61,;-4.19,3.06,;-5.7,3.32,;-6.69,2.14,;-7.68,3.32,;-6.17,.7,;-4.65,.43,;-8.03,1.37,;-8.03,-.17,;-9.36,-.94,;-10.69,-.17,;-12.16,-.64,;-13.06,.6,;-12.16,1.85,;-10.69,1.37,;-9.36,2.14,)|

INCB3344 is a potent CCR2 antagonist. INCB3344 R-isomer is the R-isomer of INCB3344.

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