General Information of the Compound
| Compound ID |
CP0542549
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| Compound Name |
4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-methylphenyl)methyl]butanamide
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| Formula |
C27H35N3OS2
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| Molecular Weight |
481.731
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| Canonical SMILES |
CN(CCC=C(c1sccc1C)c1sccc1C)C(CCN)C(=O)NCc1ccc(C)cc1
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| InChI |
InChI=1S/C27H35N3OS2/c1-19-7-9-22(10-8-19)18-29-27(31)24(11-14-28)30(4)15-5-6-23(25-20(2)12-16-32-25)26-21(3)13-17-33-26/h6-10,12-13,16-17,24H,5,11,14-15,18,28H2,1-4H3,(H,29,31)
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| InChIKey |
JIQVQICEOCLXMK-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