General Information of the Compound
| Compound ID |
CP0474183
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| Compound Name |
(3R,4S)-4-[(E)-5-(2-benzylphenyl)pent-4-enyl]-1-methylpiperidine-3-carboxylic acid
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| Structure |
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| Formula |
C25H31NO2
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| Molecular Weight |
377.528
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| Canonical SMILES |
CN1CC[C@H](CCC\C=C\c2ccccc2Cc2ccccc2)[C@H](C1)C(O)=O
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| InChI |
InChI=1S/C25H31NO2/c1-26-17-16-22(24(19-26)25(27)28)14-7-3-6-12-21-13-8-9-15-23(21)18-20-10-4-2-5-11-20/h2,4-6,8-13,15,22,24H,3,7,14,16-19H2,1H3,(H,27,28)/b12-6+/t22-,24-/m0/s1
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| InChIKey |
XBCGCXGALIGPDD-PLHKZDMOSA-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