General Information of the Compound
| Compound ID |
CP0250545
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| Compound Name |
N-(azetidin-3-ylmethyl)-N-[(2,3-dichlorophenyl)methyl]aniline;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C19H19Cl2F3N2O2
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| Molecular Weight |
435.273
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| Canonical SMILES |
OC(=O)C(F)(F)F.Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl
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| InChI |
InChI=1S/C17H18Cl2N2.C2HF3O2/c18-16-8-4-5-14(17(16)19)12-21(11-13-9-20-10-13)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-8,13,20H,9-12H2;(H,6,7)
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| InChIKey |
AXOLLJKPTOLJBQ-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: PT00897, Potassium voltage-gated channel subfamily H member 2
Protein ID: PT00884, Sodium-dependent dopamine transporter
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Protein ID: PT00871, Sodium-dependent serotonin transporter