General Information of the Compound
| Compound ID |
CP0511793
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| Compound Name |
4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-chlorophenyl)methyl]butanamide
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| Formula |
C26H32ClN3OS2
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| Molecular Weight |
502.149
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| Canonical SMILES |
CN(CCC=C(c1sccc1C)c1sccc1C)C(CCN)C(=O)NCc1ccc(Cl)cc1
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| InChI |
InChI=1S/C26H32ClN3OS2/c1-18-11-15-32-24(18)22(25-19(2)12-16-33-25)5-4-14-30(3)23(10-13-28)26(31)29-17-20-6-8-21(27)9-7-20/h5-9,11-12,15-16,23H,4,10,13-14,17,28H2,1-3H3,(H,29,31)
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| InChIKey |
BSSIARMOAYIHEQ-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