General Information of the Compound
| Compound ID |
CP0418964
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| Compound Name |
(3S)-1-[2-[[4-(4-formylphenyl)phenyl]-bis(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid
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| Formula |
C36H37NO6
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| Molecular Weight |
579.693
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| Canonical SMILES |
COc1ccc(cc1)C(OCCN1CCC[C@@H](C1)C(O)=O)(c1ccc(OC)cc1)c1ccc(cc1)-c1ccc(C=O)cc1
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| InChI |
InChI=1S/C36H37NO6/c1-41-33-17-13-31(14-18-33)36(32-15-19-34(42-2)20-16-32,43-23-22-37-21-3-4-29(24-37)35(39)40)30-11-9-28(10-12-30)27-7-5-26(25-38)6-8-27/h5-20,25,29H,3-4,21-24H2,1-2H3,(H,39,40)/t29-/m0/s1
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| InChIKey |
LYIWIJHEVXYKGQ-LJAQVGFWSA-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: PT03076, Sodium- and chloride-dependent GABA transporter 3