General Information of the Compound
| Compound ID |
CP0425215
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| Compound Name |
4-acetamido-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(2-chlorophenyl)methyl]butanamide
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| Formula |
C28H34ClN3O2S2
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| Molecular Weight |
544.186
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| Canonical SMILES |
CN(CCC=C(c1sccc1C)c1sccc1C)C(CCNC(C)=O)C(=O)NCc1ccccc1Cl
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| InChI |
InChI=1S/C28H34ClN3O2S2/c1-19-12-16-35-26(19)23(27-20(2)13-17-36-27)9-7-15-32(4)25(11-14-30-21(3)33)28(34)31-18-22-8-5-6-10-24(22)29/h5-6,8-10,12-13,16-17,25H,7,11,14-15,18H2,1-4H3,(H,30,33)(H,31,34)
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| InChIKey |
BYIMWNNOGMXRCA-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: PT04790, Sodium- and chloride-dependent betaine transporter
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