General Information of the Compound
| Compound ID |
CP0540649
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| Compound Name |
N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluoro-2-methoxy-6-methylbenzamide;hydrochloride
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| Structure |
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| Formula |
C22H33ClF3N3O4S
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| Molecular Weight |
528.037
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| Canonical SMILES |
Cl.CCS(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(C)cc(F)cc2OC)CCC(F)(F)CC1
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| InChI |
InChI=1S/C22H32F3N3O4S.ClH/c1-4-33(30,31)28-11-9-27(10-12-28)21(5-7-22(24,25)8-6-21)15-26-20(29)19-16(2)13-17(23)14-18(19)32-3;/h13-14H,4-12,15H2,1-3H3,(H,26,29);1H
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| InChIKey |
MQJSWYLRUWFIRI-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02185, Sodium- and chloride-dependent glycine transporter 1
Protein ID: PT01521, Sodium- and chloride-dependent glycine transporter 2