General Information of the Compound
| Compound ID |
CP0511790
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| Compound Name |
2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
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| Formula |
C26H29F3N2O2S2
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| Molecular Weight |
522.658
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| Canonical SMILES |
CN(CCC=C(c1sccc1C)c1sccc1C)C(CO)C(=O)NCc1ccc(cc1)C(F)(F)F
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| InChI |
InChI=1S/C26H29F3N2O2S2/c1-17-10-13-34-23(17)21(24-18(2)11-14-35-24)5-4-12-31(3)22(16-32)25(33)30-15-19-6-8-20(9-7-19)26(27,28)29/h5-11,13-14,22,32H,4,12,15-16H2,1-3H3,(H,30,33)
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| InChIKey |
ZBIJKNQBLOSRQH-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