General Information of the Compound
| Compound ID |
CP0536724
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| Compound Name |
1-[(E)-4,4,4-tris(1,3-benzodioxol-5-yl)but-2-enyl]piperidine-3-carboxylic acid
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| Structure |
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| Formula |
C31H29NO8
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| Molecular Weight |
543.572
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| Canonical SMILES |
OC(=O)C1CCCN(C\C=C\C(c2ccc3OCOc3c2)(c2ccc3OCOc3c2)c2ccc3OCOc3c2)C1
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| InChI |
InChI=1S/C31H29NO8/c33-30(34)20-3-1-11-32(16-20)12-2-10-31(21-4-7-24-27(13-21)38-17-35-24,22-5-8-25-28(14-22)39-18-36-25)23-6-9-26-29(15-23)40-19-37-26/h2,4-10,13-15,20H,1,3,11-12,16-19H2,(H,33,34)/b10-2+
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| InChIKey |
WEIMTPANZVJKSW-WTDSWWLTSA-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