General Information of the Compound
| Compound ID |
CP0471006
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| Compound Name |
3-Fluoro-4-[4-(2-isopropoxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-benzonitrile
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| Structure |
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| Formula |
C22H24FN3O4S
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| Molecular Weight |
445.516
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| Canonical SMILES |
CC(C)Oc1ccc(cc1C(=O)N1CCN(CC1)c1ccc(cc1F)C#N)S(C)(=O)=O
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| InChI |
InChI=1S/C22H24FN3O4S/c1-15(2)30-21-7-5-17(31(3,28)29)13-18(21)22(27)26-10-8-25(9-11-26)20-6-4-16(14-24)12-19(20)23/h4-7,12-13,15H,8-11H2,1-3H3
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| InChIKey |
FCSMVWQCPUGEEG-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: PT00897, Potassium voltage-gated channel subfamily H member 2
Protein ID: PT02185, Sodium- and chloride-dependent glycine transporter 1
Protein ID: PT01521, Sodium- and chloride-dependent glycine transporter 2