General Information of the Compound
| Compound ID |
CP0471042
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| Compound Name |
4-[4-(2-Ethoxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-3-fluoro-benzonitrile
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| Structure |
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| Formula |
C21H22FN3O4S
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| Molecular Weight |
431.489
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| Canonical SMILES |
CCOc1ccc(cc1C(=O)N1CCN(CC1)c1ccc(cc1F)C#N)S(C)(=O)=O
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| InChI |
InChI=1S/C21H22FN3O4S/c1-3-29-20-7-5-16(30(2,27)28)13-17(20)21(26)25-10-8-24(9-11-25)19-6-4-15(14-23)12-18(19)22/h4-7,12-13H,3,8-11H2,1-2H3
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| InChIKey |
RBFVCGYLBAPDHG-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