General Information of the Compound
| Compound ID |
CP0552385
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| Compound Name |
4-acetamido-N-[(2-chlorophenyl)methyl]-2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]butanamide
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| Formula |
C32H36ClN3O2
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| Molecular Weight |
530.112
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| Canonical SMILES |
CN(CCC=C1c2ccccc2CCc2ccccc12)C(CCNC(C)=O)C(=O)NCc1ccccc1Cl
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| InChI |
InChI=1S/C32H36ClN3O2/c1-23(37)34-20-19-31(32(38)35-22-26-12-5-8-16-30(26)33)36(2)21-9-15-29-27-13-6-3-10-24(27)17-18-25-11-4-7-14-28(25)29/h3-8,10-16,31H,9,17-22H2,1-2H3,(H,34,37)(H,35,38)
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| InChIKey |
LEGOKNATDVFGNL-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: PT03076, Sodium- and chloride-dependent GABA transporter 3