General Information of the Compound
| Compound ID |
CP0475887
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| Compound Name |
1-[4-(1,3-benzodioxol-5-yl)-4,4-bis(4-methoxyphenyl)but-2-ynyl]piperidine-3-carboxylic acid
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| Structure |
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| Formula |
C31H31NO6
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| Molecular Weight |
513.59
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| Canonical SMILES |
COc1ccc(cc1)C(C#CCN1CCCC(C1)C(O)=O)(c1ccc(OC)cc1)c1ccc2OCOc2c1
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| InChI |
InChI=1S/C31H31NO6/c1-35-26-11-6-23(7-12-26)31(24-8-13-27(36-2)14-9-24,25-10-15-28-29(19-25)38-21-37-28)16-4-18-32-17-3-5-22(20-32)30(33)34/h6-15,19,22H,3,5,17-18,20-21H2,1-2H3,(H,33,34)
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| InChIKey |
NOYSCUPUTSHLKX-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: 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