General Information of the Compound
| Compound ID |
CP0405577
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| Compound Name |
3-Fluoro-4-{4-[5-methanesulfonyl-2-(tetrahydro-pyran-4-yloxy)-benzoyl]-piperazin-1-yl}-benzonitrile
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| Structure |
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| Formula |
C24H26FN3O5S
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| Molecular Weight |
487.553
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| Canonical SMILES |
CS(=O)(=O)c1ccc(OC2CCOCC2)c(c1)C(=O)N1CCN(CC1)c1ccc(cc1F)C#N
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| InChI |
InChI=1S/C24H26FN3O5S/c1-34(30,31)19-3-5-23(33-18-6-12-32-13-7-18)20(15-19)24(29)28-10-8-27(9-11-28)22-4-2-17(16-26)14-21(22)25/h2-5,14-15,18H,6-13H2,1H3
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| InChIKey |
QETFEWXEKGEZHJ-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