General Information of the Compound
| Compound ID |
CP0411962
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| Compound Name |
1-[(E)-4,4,4-tris(1-benzothiophen-5-yl)but-2-enyl]piperidine-3-carboxylic acid
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| Structure |
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| Formula |
C34H29NO2S3
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| Molecular Weight |
579.812
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| Canonical SMILES |
OC(=O)C1CCCN(C\C=C\C(c2ccc3sccc3c2)(c2ccc3sccc3c2)c2ccc3sccc3c2)C1
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| InChI |
InChI=1S/C34H29NO2S3/c36-33(37)26-3-1-14-35(22-26)15-2-13-34(27-4-7-30-23(19-27)10-16-38-30,28-5-8-31-24(20-28)11-17-39-31)29-6-9-32-25(21-29)12-18-40-32/h2,4-13,16-21,26H,1,3,14-15,22H2,(H,36,37)/b13-2+
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| InChIKey |
ULQLXXSPBUOJJP-XNJYKOPJSA-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: PT03705, Sodium- and chloride-dependent GABA transporter 2
Protein ID: PT03076, Sodium- and chloride-dependent GABA transporter 3