General Information of the Compound
| Compound ID |
CP0543641
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| Compound Name |
1-[2-[(E)-[2-(2,4-dichlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
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| Structure |
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| Formula |
C21H22Cl3FN2O3
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| Molecular Weight |
475.775
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| Canonical SMILES |
Cl.OC(=O)C1CCCN(CCO\N=C\c2cc(F)ccc2-c2ccc(Cl)cc2Cl)C1
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| InChI |
InChI=1S/C21H21Cl2FN2O3.ClH/c22-16-3-5-19(20(23)11-16)18-6-4-17(24)10-15(18)12-25-29-9-8-26-7-1-2-14(13-26)21(27)28;/h3-6,10-12,14H,1-2,7-9,13H2,(H,27,28);1H/b25-12+;
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| InChIKey |
BTXUKHKKGQWFFR-CYUVEUGNSA-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: PT03285, Sodium- and chloride-dependent GABA transporter 1
Protein ID: PT03705, Sodium- and chloride-dependent GABA transporter 2
Protein ID: PT03076, Sodium- and chloride-dependent GABA transporter 3