General Information of the Compound
| Compound ID |
CP0542547
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| Compound Name |
N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4-hydroxybutanamide
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| Formula |
C26H32N2O2S2
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| Molecular Weight |
468.688
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| Canonical SMILES |
CN(CCC=C(c1sccc1C)c1sccc1C)C(CCO)C(=O)NCc1ccccc1
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| InChI |
InChI=1S/C26H32N2O2S2/c1-19-12-16-31-24(19)22(25-20(2)13-17-32-25)10-7-14-28(3)23(11-15-29)26(30)27-18-21-8-5-4-6-9-21/h4-6,8-10,12-13,16-17,23,29H,7,11,14-15,18H2,1-3H3,(H,27,30)
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| InChIKey |
NKRKZXSPGIZNOA-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