General Information of the Compound
| Compound ID |
CP0363584
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| Compound Name |
4-((4,4-bis(3-methylthiophen-2-yl)but-3-enyl)(methyl)amino)-4,5,6,7-tetrahydrobenzo[d]isoxazol-3-ol
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| Structure |
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| Formula |
C22H26N2O2S2
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| Molecular Weight |
414.596
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| Canonical SMILES |
CN(CCC=C(c1sccc1C)c1sccc1C)C1CCCc2o[nH]c(=O)c12
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| InChI |
InChI=1S/C22H26N2O2S2/c1-14-9-12-27-20(14)16(21-15(2)10-13-28-21)6-5-11-24(3)17-7-4-8-18-19(17)22(25)23-26-18/h6,9-10,12-13,17H,4-5,7-8,11H2,1-3H3,(H,23,25)
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| InChIKey |
CUESOMOCKVRNIW-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