General Information of the Compound
| Compound ID |
CP0542545
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| Compound Name |
2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4-hydroxy-N-(1-phenylethyl)butanamide
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| Formula |
C27H34N2O2S2
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| Molecular Weight |
482.715
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| Canonical SMILES |
CC(NC(=O)C(CCO)N(C)CCC=C(c1sccc1C)c1sccc1C)c1ccccc1
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| InChI |
InChI=1S/C27H34N2O2S2/c1-19-13-17-32-25(19)23(26-20(2)14-18-33-26)11-8-15-29(4)24(12-16-30)27(31)28-21(3)22-9-6-5-7-10-22/h5-7,9-11,13-14,17-18,21,24,30H,8,12,15-16H2,1-4H3,(H,28,31)
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| InChIKey |
SWSWUQYJIZBHSI-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